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

C27H35N3O — CID 50807674

IUPACN-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1
InChIInChI=1S/C27H35N3O/c1-3-4-14-28-27(31)23-12-15-29(16-13-23)20-25-18-24-10-5-6-11-26(24)30(25)19-22-9-7-8-21(2)17-22/h5-11,17-18,23H,3-4,12-16,19-20H2,1-2H3,(H,28,31)
InChIKeyXXPKPIIDPNCWMZ-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.13
Rot. Bonds8

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

N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 50807674) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
PubChem CID50807674
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC NameN-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1
InChIInChI=1S/C27H35N3O/c1-3-4-14-28-27(31)23-12-15-29(16-13-23)20-25-18-24-10-5-6-11-26(24)30(25)19-22-9-7-8-21(2)17-22/h5-11,17-18,23H,3-4,12-16,19-20H2,1-2H3,(H,28,31)
InChIKeyXXPKPIIDPNCWMZ-UHFFFAOYSA-N
XLogP5.13
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 50807695
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
N-benzyl-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585883
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-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 50807561
N-[2-(azepan-1-yl)ethyl]-1-[(1-benzylindol-2-yl)methyl]piperidine-4-carboxamide
CID 50807588
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
N-[(2-fluorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585914
N-[(2-ethoxyphenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585915

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide (CID 50807674) is N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1.
What is the InChIKey of N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is XXPKPIIDPNCWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-3-4-14-28-27(31)23-12-15-29(16-13-23)20-25-18-24-10-5-6-11-26(24)30(25)19-22-9-7-8-21(2)17-22/h5-11,17-18,23H,3-4,12-16,19-20H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 50807674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).