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

C30H30F3N3O5S — CID 10371399

IUPAC3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCCC(F)(F)F)cc12
InChIInChI=1S/C30H30F3N3O5S/c1-19-7-4-5-8-27(19)42(39,40)35-29(38)22-10-9-20(26(17-22)41-3)15-23-18-36(2)25-12-11-21(16-24(23)25)28(37)34-14-6-13-30(31,32)33/h4-5,7-12,16-18H,6,13-15H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyJSFCVGBCAFRFIC-UHFFFAOYSA-N
MW601.65 g/mol
LogP5.28
Rot. Bonds10

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

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide (PubChem CID 10371399) has the molecular formula C30H30F3N3O5S and a molecular weight of 601.65 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide
PubChem CID10371399
Molecular FormulaC30H30F3N3O5S
Molecular Weight601.65 g/mol
Exact Mass601.19
IUPAC Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCCC(F)(F)F)cc12
InChIInChI=1S/C30H30F3N3O5S/c1-19-7-4-5-8-27(19)42(39,40)35-29(38)22-10-9-20(26(17-22)41-3)15-23-18-36(2)25-12-11-21(16-24(23)25)28(37)34-14-6-13-30(31,32)33/h4-5,7-12,16-18H,6,13-15H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyJSFCVGBCAFRFIC-UHFFFAOYSA-N
XLogP5.28
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-trifluorobutyl)indole-5-carboxamide?
The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide (CID 10371399) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide.
What is the SMILES notation for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide?
The canonical SMILES for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCCC(F)(F)F)cc12.
What is the InChIKey of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide?
The InChIKey is JSFCVGBCAFRFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5S/c1-19-7-4-5-8-27(19)42(39,40)35-29(38)22-10-9-20(26(17-22)41-3)15-23-18-36(2)25-12-11-21(16-24(23)25)28(37)34-14-6-13-30(31,32)33/h4-5,7-12,16-18H,6,13-15H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide?
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4,4,4-trifluorobutyl)indole-5-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 5.28, 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-trifluorobutyl)indole-5-carboxamide is sourced from PubChem (CID 10371399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).