1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide

C31H32F3N3O5S — CID 10054552

IUPAC1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIInChI=1S/C31H32F3N3O5S/c1-19(15-31(32,33)34)16-35-29(38)22-11-12-25-21(3)17-37(26(25)13-22)18-24-10-9-23(14-27(24)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-14,17,19H,15-16,18H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyUBOCTIPYHVCPBE-UHFFFAOYSA-N
MW615.67 g/mol
LogP5.75
Rot. Bonds10

About 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide

1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide (PubChem CID 10054552) has the molecular formula C31H32F3N3O5S and a molecular weight of 615.67 g/mol. Its IUPAC name is 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide.

Molecular Properties

Compound Name1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
PubChem CID10054552
Molecular FormulaC31H32F3N3O5S
Molecular Weight615.67 g/mol
Exact Mass615.20
IUPAC Name1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIInChI=1S/C31H32F3N3O5S/c1-19(15-31(32,33)34)16-35-29(38)22-11-12-25-21(3)17-37(26(25)13-22)18-24-10-9-23(14-27(24)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-14,17,19H,15-16,18H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyUBOCTIPYHVCPBE-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The IUPAC name of 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide (CID 10054552) is 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide.
What is the SMILES notation for 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The canonical SMILES for 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21.
What is the InChIKey of 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The InChIKey is UBOCTIPYHVCPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O5S/c1-19(15-31(32,33)34)16-35-29(38)22-11-12-25-21(3)17-37(26(25)13-22)18-24-10-9-23(14-27(24)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-14,17,19H,15-16,18H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide has a molecular weight of 615.67 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide is sourced from PubChem (CID 10054552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).