1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide

C29H27ClF3N3O5S — CID 10394121

IUPAC1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1ccc2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIInChI=1S/C29H27ClF3N3O5S/c1-18(15-29(31,32)33)16-34-27(37)20-8-7-19-11-12-36(24(19)13-20)17-22-10-9-21(14-25(22)41-2)28(38)35-42(39,40)26-6-4-3-5-23(26)30/h3-14,18H,15-17H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyPWAGAAFAALAOJP-UHFFFAOYSA-N
MW622.07 g/mol
LogP5.79
Rot. Bonds10

About 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide

1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide (PubChem CID 10394121) has the molecular formula C29H27ClF3N3O5S and a molecular weight of 622.07 g/mol. Its IUPAC name is 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide.

Molecular Properties

Compound Name1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
PubChem CID10394121
Molecular FormulaC29H27ClF3N3O5S
Molecular Weight622.07 g/mol
Exact Mass621.13
IUPAC Name1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1ccc2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIInChI=1S/C29H27ClF3N3O5S/c1-18(15-29(31,32)33)16-34-27(37)20-8-7-19-11-12-36(24(19)13-20)17-22-10-9-21(14-25(22)41-2)28(38)35-42(39,40)26-6-4-3-5-23(26)30/h3-14,18H,15-17H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyPWAGAAFAALAOJP-UHFFFAOYSA-N
XLogP5.79
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.07
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The IUPAC name of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide (CID 10394121) is 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide.
What is the SMILES notation for 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The canonical SMILES for 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1ccc2ccc(C(=O)NCC(C)CC(F)(F)F)cc21.
What is the InChIKey of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The InChIKey is PWAGAAFAALAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O5S/c1-18(15-29(31,32)33)16-34-27(37)20-8-7-19-11-12-36(24(19)13-20)17-22-10-9-21(14-25(22)41-2)28(38)35-42(39,40)26-6-4-3-5-23(26)30/h3-14,18H,15-17H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide has a molecular weight of 622.07 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide is sourced from PubChem (CID 10394121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).