3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid

C33H33F3N2O7S — CID 118113379

IUPAC3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1
InChIInChI=1S/C33H33F3N2O7S/c1-19-24(30(40)41)7-4-8-26(19)37-29(39)21-11-12-27-25(17-21)31(13-15-32(42,16-14-31)33(34,35)36)28(20-9-10-20)38(27)46(43,44)23-6-3-5-22(18-23)45-2/h3-8,11-12,17-18,20,28,42H,9-10,13-16H2,1-2H3,(H,37,39)(H,40,41)
InChIKeySUCNZAIQYRQUDA-UHFFFAOYSA-N
MW658.70 g/mol
LogP6.05
Rot. Bonds7

About 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid

3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 118113379) has the molecular formula C33H33F3N2O7S and a molecular weight of 658.70 g/mol. Its IUPAC name is 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid
PubChem CID118113379
Molecular FormulaC33H33F3N2O7S
Molecular Weight658.70 g/mol
Exact Mass658.20
IUPAC Name3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1
InChIInChI=1S/C33H33F3N2O7S/c1-19-24(30(40)41)7-4-8-26(19)37-29(39)21-11-12-27-25(17-21)31(13-15-32(42,16-14-31)33(34,35)36)28(20-9-10-20)38(27)46(43,44)23-6-3-5-22(18-23)45-2/h3-8,11-12,17-18,20,28,42H,9-10,13-16H2,1-2H3,(H,37,39)(H,40,41)
InChIKeySUCNZAIQYRQUDA-UHFFFAOYSA-N
XLogP6.05
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid (CID 118113379) is 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid is COc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1.
What is the InChIKey of 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is SUCNZAIQYRQUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O7S/c1-19-24(30(40)41)7-4-8-26(19)37-29(39)21-11-12-27-25(17-21)31(13-15-32(42,16-14-31)33(34,35)36)28(20-9-10-20)38(27)46(43,44)23-6-3-5-22(18-23)45-2/h3-8,11-12,17-18,20,28,42H,9-10,13-16H2,1-2H3,(H,37,39)(H,40,41).
What are the key properties of 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid?
3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 658.70 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 118113379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).