1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide

C31H32ClN3O3 — CID 66571277

IUPAC1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1cccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C31H32ClN3O3/c1-38-27-7-4-5-22(19-27)13-16-33-30(36)24-14-17-34(18-15-24)31(37)29-20-25-6-2-3-8-28(25)35(29)21-23-9-11-26(32)12-10-23/h2-12,19-20,24H,13-18,21H2,1H3,(H,33,36)
InChIKeyPBHVGJXVSHYZOW-UHFFFAOYSA-N
MW530.07 g/mol
LogP5.56
Rot. Bonds8

About 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 66571277) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID66571277
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1cccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C31H32ClN3O3/c1-38-27-7-4-5-22(19-27)13-16-33-30(36)24-14-17-34(18-15-24)31(37)29-20-25-6-2-3-8-28(25)35(29)21-23-9-11-26(32)12-10-23/h2-12,19-20,24H,13-18,21H2,1H3,(H,33,36)
InChIKeyPBHVGJXVSHYZOW-UHFFFAOYSA-N
XLogP5.56
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide (CID 66571277) is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide is COc1cccc(CCNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is PBHVGJXVSHYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-38-27-7-4-5-22(19-27)13-16-33-30(36)24-14-17-34(18-15-24)31(37)29-20-25-6-2-3-8-28(25)35(29)21-23-9-11-26(32)12-10-23/h2-12,19-20,24H,13-18,21H2,1H3,(H,33,36).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 66571277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).