1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide

C26H32ClN3O — CID 20940278

IUPAC1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCCCC3)cc12
InChIInChI=1S/C26H32ClN3O/c1-19-20(2)30(18-21-7-10-23(27)11-8-21)25-12-9-22(17-24(19)25)26(31)28-13-6-16-29-14-4-3-5-15-29/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,28,31)
InChIKeyZQSBDCWTUZQUDY-UHFFFAOYSA-N
MW438.02 g/mol
LogP5.57
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide

1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide (PubChem CID 20940278) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide
PubChem CID20940278
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC Name1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCCCC3)cc12
InChIInChI=1S/C26H32ClN3O/c1-19-20(2)30(18-21-7-10-23(27)11-8-21)25-12-9-22(17-24(19)25)26(31)28-13-6-16-29-14-4-3-5-15-29/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,28,31)
InChIKeyZQSBDCWTUZQUDY-UHFFFAOYSA-N
XLogP5.57
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 55.57
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

1,2,3-trimethyl-N-(2-pyrrolidin-1-ylethyl)indole-5-carboxamide
CID 20940028
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
N-(3-methoxypropyl)-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940312
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19283645

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide (CID 20940278) is 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide is Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCCCC3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide?
The InChIKey is ZQSBDCWTUZQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-19-20(2)30(18-21-7-10-23(27)11-8-21)25-12-9-22(17-24(19)25)26(31)28-13-6-16-29-14-4-3-5-15-29/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,28,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide has a molecular weight of 438.02 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,3-dimethyl-N-(3-piperidin-1-ylpropyl)indole-5-carboxamide is sourced from PubChem (CID 20940278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).