EAV

N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide

Created:2017-12-17
Last modified:  2018-10-24

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count20
2D diagram of EAV

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Chemical Component Summary

NameN-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2-azanyl-~{N}-[1-[(5-chloranyl-1~{H}-indol-3-yl)methyl]piperidin-4-yl]-3-(6-methyl-1~{H}-indol-3-yl)propanamide
FormulaC26 H30 Cl N5 O
Molecular Weight464.002
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C(C(Cc2c1ccc(C)cc1nc2)N)=O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5
SMILESCACTVS3.385Cc1ccc2c(C[CH](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c[nH]c2c1
SMILESOpenEye OEToolkits2.0.6Cc1ccc2c(c1)[nH]cc2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
Canonical SMILESCACTVS3.385 Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c[nH]c2c1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
InChIInChI1.03 InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKeyInChI1.03 OWWMFASLJBNPBO-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 134821716
ChEMBL CHEMBL4175584