1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide

C31H42N4O — CID 22585874

IUPAC1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide
SMILESCc1ccccc1Cn1c(CN2CCC(C(=O)NCCC(C)N3CCCC3)CC2)cc2ccccc21
InChIInChI=1S/C31H42N4O/c1-24-9-3-4-11-28(24)22-35-29(21-27-10-5-6-12-30(27)35)23-33-19-14-26(15-20-33)31(36)32-16-13-25(2)34-17-7-8-18-34/h3-6,9-12,21,25-26H,7-8,13-20,22-23H2,1-2H3,(H,32,36)
InChIKeyULECZBAIXFQNPM-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.20
Rot. Bonds9

About 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide

1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide (PubChem CID 22585874) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide
PubChem CID22585874
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide
SMILESCc1ccccc1Cn1c(CN2CCC(C(=O)NCCC(C)N3CCCC3)CC2)cc2ccccc21
InChIInChI=1S/C31H42N4O/c1-24-9-3-4-11-28(24)22-35-29(21-27-10-5-6-12-30(27)35)23-33-19-14-26(15-20-33)31(36)32-16-13-25(2)34-17-7-8-18-34/h3-6,9-12,21,25-26H,7-8,13-20,22-23H2,1-2H3,(H,32,36)
InChIKeyULECZBAIXFQNPM-UHFFFAOYSA-N
XLogP5.20
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 94223708
1-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 50807813
N-[(4-fluorophenyl)methyl]-1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807882
1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 50807526
1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 50807719
N-butan-2-yl-1-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807667
1-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 50807763
N-[2-(azepan-1-yl)ethyl]-1-[(1-benzylindol-2-yl)methyl]piperidine-4-carboxamide
CID 50807588
N-benzyl-1-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807642
N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807674
1-[(1-benzylindol-2-yl)methyl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50807953
1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 50807695

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide (CID 22585874) is 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide is Cc1ccccc1Cn1c(CN2CCC(C(=O)NCCC(C)N3CCCC3)CC2)cc2ccccc21.
What is the InChIKey of 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide?
The InChIKey is ULECZBAIXFQNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-24-9-3-4-11-28(24)22-35-29(21-27-10-5-6-12-30(27)35)23-33-19-14-26(15-20-33)31(36)32-16-13-25(2)34-17-7-8-18-34/h3-6,9-12,21,25-26H,7-8,13-20,22-23H2,1-2H3,(H,32,36).
What are the key properties of 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide?
1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide has a molecular weight of 486.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-pyrrolidin-1-ylbutyl)piperidine-4-carboxamide is sourced from PubChem (CID 22585874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).