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

C32H34F3N3O5S — CID 10349048

IUPAC1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide
SMILESCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21
InChIInChI=1S/C32H34F3N3O5S/c1-5-38-19-25(26-15-23(12-13-27(26)38)30(39)36-18-20(2)17-32(33,34)35)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-21(29)3/h6-13,15-16,19-20H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyQABZKKONMQXLJR-UHFFFAOYSA-N
MW629.70 g/mol
LogP6.01
Rot. Bonds11

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

1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide (PubChem CID 10349048) has the molecular formula C32H34F3N3O5S and a molecular weight of 629.70 g/mol. Its IUPAC name is 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide
PubChem CID10349048
Molecular FormulaC32H34F3N3O5S
Molecular Weight629.70 g/mol
Exact Mass629.22
IUPAC Name1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide
SMILESCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21
InChIInChI=1S/C32H34F3N3O5S/c1-5-38-19-25(26-15-23(12-13-27(26)38)30(39)36-18-20(2)17-32(33,34)35)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-21(29)3/h6-13,15-16,19-20H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyQABZKKONMQXLJR-UHFFFAOYSA-N
XLogP6.01
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide?
The IUPAC name of 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide (CID 10349048) is 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide is CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide?
The InChIKey is QABZKKONMQXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5S/c1-5-38-19-25(26-15-23(12-13-27(26)38)30(39)36-18-20(2)17-32(33,34)35)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-21(29)3/h6-13,15-16,19-20H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40).
What are the key properties of 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide?
1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide has a molecular weight of 629.70 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide is sourced from PubChem (CID 10349048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).