1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide

C30H30ClN3O2 — CID 56929805

IUPAC1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H30ClN3O2/c1-21(23-7-3-2-4-8-23)32-29(35)24-15-17-33(18-16-24)30(36)28-19-25-9-5-6-10-27(25)34(28)20-22-11-13-26(31)14-12-22/h2-14,19,21,24H,15-18,20H2,1H3,(H,32,35)/t21-/m1/s1
InChIKeyODJADYPQMHIQPP-OAQYLSRUSA-N
MW500.04 g/mol
LogP6.07
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide (PubChem CID 56929805) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
PubChem CID56929805
Molecular FormulaC30H30ClN3O2
Molecular Weight500.04 g/mol
Exact Mass499.20
IUPAC Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H30ClN3O2/c1-21(23-7-3-2-4-8-23)32-29(35)24-15-17-33(18-16-24)30(36)28-19-25-9-5-6-10-27(25)34(28)20-22-11-13-26(31)14-12-22/h2-14,19,21,24H,15-18,20H2,1H3,(H,32,35)/t21-/m1/s1
InChIKeyODJADYPQMHIQPP-OAQYLSRUSA-N
XLogP6.07
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide (CID 56929805) is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide?
The InChIKey is ODJADYPQMHIQPP-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c1-21(23-7-3-2-4-8-23)32-29(35)24-15-17-33(18-16-24)30(36)28-19-25-9-5-6-10-27(25)34(28)20-22-11-13-26(31)14-12-22/h2-14,19,21,24H,15-18,20H2,1H3,(H,32,35)/t21-/m1/s1.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 56929805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).