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

C31H42N4O — CID 50807695

IUPAC1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCc1cccc(Cn2c(CN3CCC(C(=O)NCCCN4CCCCC4)CC3)cc3ccccc32)c1
InChIInChI=1S/C31H42N4O/c1-25-9-7-10-26(21-25)23-35-29(22-28-11-3-4-12-30(28)35)24-34-19-13-27(14-20-34)31(36)32-15-8-18-33-16-5-2-6-17-33/h3-4,7,9-12,21-22,27H,2,5-6,8,13-20,23-24H2,1H3,(H,32,36)
InChIKeyWJPACQRMFKTIPR-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.20
Rot. Bonds9

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

1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 50807695) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID50807695
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCc1cccc(Cn2c(CN3CCC(C(=O)NCCCN4CCCCC4)CC3)cc3ccccc32)c1
InChIInChI=1S/C31H42N4O/c1-25-9-7-10-26(21-25)23-35-29(22-28-11-3-4-12-30(28)35)24-34-19-13-27(14-20-34)31(36)32-15-8-18-33-16-5-2-6-17-33/h3-4,7,9-12,21-22,27H,2,5-6,8,13-20,23-24H2,1H3,(H,32,36)
InChIKeyWJPACQRMFKTIPR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807674
N-[2-(azepan-1-yl)ethyl]-1-[(1-benzylindol-2-yl)methyl]piperidine-4-carboxamide
CID 50807588
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 50807560
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 50807728
N-[(3-chlorophenyl)methyl]-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807625
N-[[4-(dimethylamino)phenyl]methyl]-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807745
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 50807561
N-benzyl-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585883
N-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807608
N-[(4-chlorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585885
1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 94083872
N-[3-(azepan-1-yl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140624

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (CID 50807695) is 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is Cc1cccc(Cn2c(CN3CCC(C(=O)NCCCN4CCCCC4)CC3)cc3ccccc32)c1.
What is the InChIKey of 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is WJPACQRMFKTIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-25-9-7-10-26(21-25)23-35-29(22-28-11-3-4-12-30(28)35)24-34-19-13-27(14-20-34)31(36)32-15-8-18-33-16-5-2-6-17-33/h3-4,7,9-12,21-22,27H,2,5-6,8,13-20,23-24H2,1H3,(H,32,36).
What are the key properties of 1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)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-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 50807695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).