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

C30H31ClN4O2 — CID 72736890

IUPAC1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESCN(CCc1ccncc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31ClN4O2/c1-33(17-12-22-10-15-32-16-11-22)29(36)24-13-18-34(19-14-24)30(37)28-20-25-4-2-3-5-27(25)35(28)21-23-6-8-26(31)9-7-23/h2-11,15-16,20,24H,12-14,17-19,21H2,1H3
InChIKeyNBJSFGVKVAGGRD-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.29
Rot. Bonds7

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

1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (PubChem CID 72736890) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
PubChem CID72736890
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESCN(CCc1ccncc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31ClN4O2/c1-33(17-12-22-10-15-32-16-11-22)29(36)24-13-18-34(19-14-24)30(37)28-20-25-4-2-3-5-27(25)35(28)21-23-6-8-26(31)9-7-23/h2-11,15-16,20,24H,12-14,17-19,21H2,1H3
InChIKeyNBJSFGVKVAGGRD-UHFFFAOYSA-N
XLogP5.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.29
H-Bond Donors ≤ 50
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-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (CID 72736890) is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is CN(CCc1ccncc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The InChIKey is NBJSFGVKVAGGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-33(17-12-22-10-15-32-16-11-22)29(36)24-13-18-34(19-14-24)30(37)28-20-25-4-2-3-5-27(25)35(28)21-23-6-8-26(31)9-7-23/h2-11,15-16,20,24H,12-14,17-19,21H2,1H3.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 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-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 72736890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).