1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide

C30H29ClF3N3O5S — CID 10416647

IUPAC1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIInChI=1S/C30H29ClF3N3O5S/c1-18(14-30(32,33)34)15-35-28(38)20-10-11-23-19(2)16-37(25(23)12-20)17-22-9-8-21(13-26(22)42-3)29(39)36-43(40,41)27-7-5-4-6-24(27)31/h4-13,16,18H,14-15,17H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyGSKIKYFRAHPKNI-UHFFFAOYSA-N
MW636.09 g/mol
LogP6.10
Rot. Bonds10

About 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide

1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide (PubChem CID 10416647) has the molecular formula C30H29ClF3N3O5S and a molecular weight of 636.09 g/mol. Its IUPAC name is 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide.

Molecular Properties

Compound Name1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
PubChem CID10416647
Molecular FormulaC30H29ClF3N3O5S
Molecular Weight636.09 g/mol
Exact Mass635.15
IUPAC Name1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIInChI=1S/C30H29ClF3N3O5S/c1-18(14-30(32,33)34)15-35-28(38)20-10-11-23-19(2)16-37(25(23)12-20)17-22-9-8-21(13-26(22)42-3)29(39)36-43(40,41)27-7-5-4-6-24(27)31/h4-13,16,18H,14-15,17H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyGSKIKYFRAHPKNI-UHFFFAOYSA-N
XLogP6.10
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 56.10
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]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The IUPAC name of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide (CID 10416647) is 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-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]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The canonical SMILES for 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21.
What is the InChIKey of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
The InChIKey is GSKIKYFRAHPKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O5S/c1-18(14-30(32,33)34)15-35-28(38)20-10-11-23-19(2)16-37(25(23)12-20)17-22-9-8-21(13-26(22)42-3)29(39)36-43(40,41)27-7-5-4-6-24(27)31/h4-13,16,18H,14-15,17H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of 1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide?
1-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxyphenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide has a molecular weight of 636.09 g/mol, XLogP of 6.10, 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]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide is sourced from PubChem (CID 10416647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).