3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride

C31H38ClN3O — CID 67595545

IUPAC3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
SMILESCc1ccc(C(c2ccc(C)cc2)c2c(C(=O)NC(C)C)n(CCN(C)C)c3ccccc23)cc1.Cl
InChIInChI=1S/C31H37N3O.ClH/c1-21(2)32-31(35)30-29(26-9-7-8-10-27(26)34(30)20-19-33(5)6)28(24-15-11-22(3)12-16-24)25-17-13-23(4)14-18-25;/h7-18,21,28H,19-20H2,1-6H3,(H,32,35);1H
InChIKeyJNIYIWNOASTZDH-UHFFFAOYSA-N
MW504.12 g/mol
LogP6.56
Rot. Bonds8

About 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride

3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride (PubChem CID 67595545) has the molecular formula C31H38ClN3O and a molecular weight of 504.12 g/mol. Its IUPAC name is 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
PubChem CID67595545
Molecular FormulaC31H38ClN3O
Molecular Weight504.12 g/mol
Exact Mass503.27
IUPAC Name3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
SMILESCc1ccc(C(c2ccc(C)cc2)c2c(C(=O)NC(C)C)n(CCN(C)C)c3ccccc23)cc1.Cl
InChIInChI=1S/C31H37N3O.ClH/c1-21(2)32-31(35)30-29(26-9-7-8-10-27(26)34(30)20-19-33(5)6)28(24-15-11-22(3)12-16-24)25-17-13-23(4)14-18-25;/h7-18,21,28H,19-20H2,1-6H3,(H,32,35);1H
InChIKeyJNIYIWNOASTZDH-UHFFFAOYSA-N
XLogP6.56
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
The IUPAC name of 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride (CID 67595545) is 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride is Cc1ccc(C(c2ccc(C)cc2)c2c(C(=O)NC(C)C)n(CCN(C)C)c3ccccc23)cc1.Cl.
What is the InChIKey of 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
The InChIKey is JNIYIWNOASTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O.ClH/c1-21(2)32-31(35)30-29(26-9-7-8-10-27(26)34(30)20-19-33(5)6)28(24-15-11-22(3)12-16-24)25-17-13-23(4)14-18-25;/h7-18,21,28H,19-20H2,1-6H3,(H,32,35);1H.
What are the key properties of 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride has a molecular weight of 504.12 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-propan-2-ylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 67595545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).