N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide

C27H26Cl2FN3O — CID 71769546

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide
SMILESCN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n1C
InChIInChI=1S/C27H26Cl2FN3O/c1-31(2)14-15-33(17-18-8-13-22(28)23(29)16-18)27(34)26-25(19-9-11-20(30)12-10-19)21-6-4-5-7-24(21)32(26)3/h4-13,16H,14-15,17H2,1-3H3
InChIKeyATVQAQMGOFUZJY-UHFFFAOYSA-N
MW498.43 g/mol
LogP6.50
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide (PubChem CID 71769546) has the molecular formula C27H26Cl2FN3O and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide
PubChem CID71769546
Molecular FormulaC27H26Cl2FN3O
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide
SMILESCN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n1C
InChIInChI=1S/C27H26Cl2FN3O/c1-31(2)14-15-33(17-18-8-13-22(28)23(29)16-18)27(34)26-25(19-9-11-20(30)12-10-19)21-6-4-5-7-24(21)32(26)3/h4-13,16H,14-15,17H2,1-3H3
InChIKeyATVQAQMGOFUZJY-UHFFFAOYSA-N
XLogP6.50
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide (CID 71769546) is N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide is CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n1C.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide?
The InChIKey is ATVQAQMGOFUZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O/c1-31(2)14-15-33(17-18-8-13-22(28)23(29)16-18)27(34)26-25(19-9-11-20(30)12-10-19)21-6-4-5-7-24(21)32(26)3/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide has a molecular weight of 498.43 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 71769546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).