1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide

C31H25ClN2O3S — CID 70154509

IUPAC1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3cc(C)n(Cc4ccc(-c5ccccc5)cc4Cl)c3c2)cc1
InChIInChI=1S/C31H25ClN2O3S/c1-3-22-9-15-28(16-10-22)38(36,37)33-31(35)26-13-12-25-17-21(2)34(30(25)19-26)20-27-14-11-24(18-29(27)32)23-7-5-4-6-8-23/h3-19H,1,20H2,2H3,(H,33,35)
InChIKeyCQSFFDNEPJTZTQ-UHFFFAOYSA-N
MW541.07 g/mol
LogP7.08
Rot. Bonds7

About 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide

1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide (PubChem CID 70154509) has the molecular formula C31H25ClN2O3S and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
PubChem CID70154509
Molecular FormulaC31H25ClN2O3S
Molecular Weight541.07 g/mol
Exact Mass540.13
IUPAC Name1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3cc(C)n(Cc4ccc(-c5ccccc5)cc4Cl)c3c2)cc1
InChIInChI=1S/C31H25ClN2O3S/c1-3-22-9-15-28(16-10-22)38(36,37)33-31(35)26-13-12-25-17-21(2)34(30(25)19-26)20-27-14-11-24(18-29(27)32)23-7-5-4-6-8-23/h3-19H,1,20H2,2H3,(H,33,35)
InChIKeyCQSFFDNEPJTZTQ-UHFFFAOYSA-N
XLogP7.08
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide?
The IUPAC name of 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide (CID 70154509) is 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3cc(C)n(Cc4ccc(-c5ccccc5)cc4Cl)c3c2)cc1.
What is the InChIKey of 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide?
The InChIKey is CQSFFDNEPJTZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O3S/c1-3-22-9-15-28(16-10-22)38(36,37)33-31(35)26-13-12-25-17-21(2)34(30(25)19-26)20-27-14-11-24(18-29(27)32)23-7-5-4-6-8-23/h3-19H,1,20H2,2H3,(H,33,35).
What are the key properties of 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide?
1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide has a molecular weight of 541.07 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide is sourced from PubChem (CID 70154509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).