3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide

C31H32F3N3O5S — CID 10348846

IUPAC3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C)C(F)(F)F)cc12
InChIInChI=1S/C31H32F3N3O5S/c1-19-7-5-6-8-28(19)43(40,41)36-30(39)23-10-9-21(27(17-23)42-4)15-24-18-37(3)26-12-11-22(16-25(24)26)29(38)35-14-13-20(2)31(32,33)34/h5-12,16-18,20H,13-15H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyAVKAERHBWMNDMN-UHFFFAOYSA-N
MW615.67 g/mol
LogP5.52
Rot. Bonds10

About 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide (PubChem CID 10348846) has the molecular formula C31H32F3N3O5S and a molecular weight of 615.67 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide
PubChem CID10348846
Molecular FormulaC31H32F3N3O5S
Molecular Weight615.67 g/mol
Exact Mass615.20
IUPAC Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C)C(F)(F)F)cc12
InChIInChI=1S/C31H32F3N3O5S/c1-19-7-5-6-8-28(19)43(40,41)36-30(39)23-10-9-21(27(17-23)42-4)15-24-18-37(3)26-12-11-22(16-25(24)26)29(38)35-14-13-20(2)31(32,33)34/h5-12,16-18,20H,13-15H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyAVKAERHBWMNDMN-UHFFFAOYSA-N
XLogP5.52
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide?
The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide (CID 10348846) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide.
What is the SMILES notation for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide?
The canonical SMILES for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C)C(F)(F)F)cc12.
What is the InChIKey of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide?
The InChIKey is AVKAERHBWMNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O5S/c1-19-7-5-6-8-28(19)43(40,41)36-30(39)23-10-9-21(27(17-23)42-4)15-24-18-37(3)26-12-11-22(16-25(24)26)29(38)35-14-13-20(2)31(32,33)34/h5-12,16-18,20H,13-15H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide?
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide has a molecular weight of 615.67 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-3-methylbutyl)indole-5-carboxamide is sourced from PubChem (CID 10348846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).