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

C29H29ClN4O2 — CID 72736887

IUPAC1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccncc1
InChIInChI=1S/C29H29ClN4O2/c1-20(22-10-14-31-15-11-22)32-28(35)23-12-16-33(17-13-23)29(36)27-18-24-4-2-3-5-26(24)34(27)19-21-6-8-25(30)9-7-21/h2-11,14-15,18,20,23H,12-13,16-17,19H2,1H3,(H,32,35)/t20-/m1/s1
InChIKeyOGFVCCAIESXVCG-HXUWFJFHSA-N
MW501.03 g/mol
LogP5.47
Rot. Bonds6

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

1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide (PubChem CID 72736887) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide
PubChem CID72736887
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccncc1
InChIInChI=1S/C29H29ClN4O2/c1-20(22-10-14-31-15-11-22)32-28(35)23-12-16-33(17-13-23)29(36)27-18-24-4-2-3-5-26(24)34(27)19-21-6-8-25(30)9-7-21/h2-11,14-15,18,20,23H,12-13,16-17,19H2,1H3,(H,32,35)/t20-/m1/s1
InChIKeyOGFVCCAIESXVCG-HXUWFJFHSA-N
XLogP5.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.47
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-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide (CID 72736887) is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)c1ccncc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide?
The InChIKey is OGFVCCAIESXVCG-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-20(22-10-14-31-15-11-22)32-28(35)23-12-16-33(17-13-23)29(36)27-18-24-4-2-3-5-26(24)34(27)19-21-6-8-25(30)9-7-21/h2-11,14-15,18,20,23H,12-13,16-17,19H2,1H3,(H,32,35)/t20-/m1/s1.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 5.47, 6 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-[(1R)-1-pyridin-4-ylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 72736887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).