3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide

C31H37N3O — CID 54210388

IUPAC3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide
SMILESCCCNC(=O)c1c(C(c2ccccc2)c2ccccc2)c2ccccc2n1CCCCN(C)C
InChIInChI=1S/C31H37N3O/c1-4-21-32-31(35)30-29(28(24-15-7-5-8-16-24)25-17-9-6-10-18-25)26-19-11-12-20-27(26)34(30)23-14-13-22-33(2)3/h5-12,15-20,28H,4,13-14,21-23H2,1-3H3,(H,32,35)
InChIKeyPVNXZULJOGBGAI-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.30
Rot. Bonds11

About 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide

3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide (PubChem CID 54210388) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide.

Molecular Properties

Compound Name3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide
PubChem CID54210388
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide
SMILESCCCNC(=O)c1c(C(c2ccccc2)c2ccccc2)c2ccccc2n1CCCCN(C)C
InChIInChI=1S/C31H37N3O/c1-4-21-32-31(35)30-29(28(24-15-7-5-8-16-24)25-17-9-6-10-18-25)26-19-11-12-20-27(26)34(30)23-14-13-22-33(2)3/h5-12,15-20,28H,4,13-14,21-23H2,1-3H3,(H,32,35)
InChIKeyPVNXZULJOGBGAI-UHFFFAOYSA-N
XLogP6.30
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-benzhydryl-N-cyclohexyl-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 54041218
3-benzhydryl-N-cyclohexyl-1-[2-(dimethylamino)ethyl]indole-2-carboxamide;hydrochloride
CID 67595051
3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 67596232
3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 67595092
3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
CID 67595545
N-cyclooctyl-3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 67596039
3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
CID 67595046
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide
CID 10531205
1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
CID 67594143
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54688406

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide?
The IUPAC name of 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide (CID 54210388) is 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide.
What is the SMILES notation for 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide?
The canonical SMILES for 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide is CCCNC(=O)c1c(C(c2ccccc2)c2ccccc2)c2ccccc2n1CCCCN(C)C.
What is the InChIKey of 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide?
The InChIKey is PVNXZULJOGBGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-4-21-32-31(35)30-29(28(24-15-7-5-8-16-24)25-17-9-6-10-18-25)26-19-11-12-20-27(26)34(30)23-14-13-22-33(2)3/h5-12,15-20,28H,4,13-14,21-23H2,1-3H3,(H,32,35).
What are the key properties of 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide?
3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide is sourced from PubChem (CID 54210388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).