5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide

C32H35N3O4 — CID 21133918

IUPAC5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)cc1OC
InChIInChI=1S/C32H35N3O4/c1-38-29-11-8-23(19-30(29)39-2)12-15-33-31(36)27-21-34-28-10-9-25(20-26(27)28)32(37)35-16-13-24(14-17-35)18-22-6-4-3-5-7-22/h3-11,19-21,24,34H,12-18H2,1-2H3,(H,33,36)
InChIKeyBRCLNOXVIUAMTO-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.25
Rot. Bonds9

About 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide

5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide (PubChem CID 21133918) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide
PubChem CID21133918
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)cc1OC
InChIInChI=1S/C32H35N3O4/c1-38-29-11-8-23(19-30(29)39-2)12-15-33-31(36)27-21-34-28-10-9-25(20-26(27)28)32(37)35-16-13-24(14-17-35)18-22-6-4-3-5-7-22/h3-11,19-21,24,34H,12-18H2,1-2H3,(H,33,36)
InChIKeyBRCLNOXVIUAMTO-UHFFFAOYSA-N
XLogP5.25
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide?
The IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide (CID 21133918) is 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide?
The canonical SMILES for 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide is COc1ccc(CCNC(=O)c2c[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc23)cc1OC.
What is the InChIKey of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide?
The InChIKey is BRCLNOXVIUAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-38-29-11-8-23(19-30(29)39-2)12-15-33-31(36)27-21-34-28-10-9-25(20-26(27)28)32(37)35-16-13-24(14-17-35)18-22-6-4-3-5-7-22/h3-11,19-21,24,34H,12-18H2,1-2H3,(H,33,36).
What are the key properties of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide?
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 21133918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).