1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide

C31H26ClFN2O2 — CID 42804010

IUPAC1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(OCc4ccccc4F)cccc3n2Cc2cccc(Cl)c2)cc1C
InChIInChI=1S/C31H26ClFN2O2/c1-20-13-14-25(15-21(20)2)34-31(36)29-17-26-28(35(29)18-22-7-5-9-24(32)16-22)11-6-12-30(26)37-19-23-8-3-4-10-27(23)33/h3-17H,18-19H2,1-2H3,(H,34,36)
InChIKeyQOTFDXJHNZGVGU-UHFFFAOYSA-N
MW513.01 g/mol
LogP7.93
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide

1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide (PubChem CID 42804010) has the molecular formula C31H26ClFN2O2 and a molecular weight of 513.01 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide
PubChem CID42804010
Molecular FormulaC31H26ClFN2O2
Molecular Weight513.01 g/mol
Exact Mass512.17
IUPAC Name1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(OCc4ccccc4F)cccc3n2Cc2cccc(Cl)c2)cc1C
InChIInChI=1S/C31H26ClFN2O2/c1-20-13-14-25(15-21(20)2)34-31(36)29-17-26-28(35(29)18-22-7-5-9-24(32)16-22)11-6-12-30(26)37-19-23-8-3-4-10-27(23)33/h3-17H,18-19H2,1-2H3,(H,34,36)
InChIKeyQOTFDXJHNZGVGU-UHFFFAOYSA-N
XLogP7.93
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide (CID 42804010) is 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide is Cc1ccc(NC(=O)c2cc3c(OCc4ccccc4F)cccc3n2Cc2cccc(Cl)c2)cc1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide?
The InChIKey is QOTFDXJHNZGVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O2/c1-20-13-14-25(15-21(20)2)34-31(36)29-17-26-28(35(29)18-22-7-5-9-24(32)16-22)11-6-12-30(26)37-19-23-8-3-4-10-27(23)33/h3-17H,18-19H2,1-2H3,(H,34,36).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide?
1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide has a molecular weight of 513.01 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methoxy]indole-2-carboxamide is sourced from PubChem (CID 42804010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).