3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C31H25F3N2O3S — CID 176773094

IUPAC3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1ccc(-c2ccccc2)c2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C31H25F3N2O3S/c32-31(33,34)19-6-8-20(9-7-19)40-23-14-35-25-21(18-4-2-1-3-5-18)10-11-22(24(23)25)26(37)36-30(12-13-30)29-15-28(16-29,17-29)27(38)39/h1-11,14,35H,12-13,15-17H2,(H,36,37)(H,38,39)
InChIKeyGYMUZRAPVHFHKH-UHFFFAOYSA-N
MW562.61 g/mol
LogP7.52
Rot. Bonds7

About 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 176773094) has the molecular formula C31H25F3N2O3S and a molecular weight of 562.61 g/mol. Its IUPAC name is 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID176773094
Molecular FormulaC31H25F3N2O3S
Molecular Weight562.61 g/mol
Exact Mass562.15
IUPAC Name3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1ccc(-c2ccccc2)c2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C31H25F3N2O3S/c32-31(33,34)19-6-8-20(9-7-19)40-23-14-35-25-21(18-4-2-1-3-5-18)10-11-22(24(23)25)26(37)36-30(12-13-30)29-15-28(16-29,17-29)27(38)39/h1-11,14,35H,12-13,15-17H2,(H,36,37)(H,38,39)
InChIKeyGYMUZRAPVHFHKH-UHFFFAOYSA-N
XLogP7.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772831
4-[1-[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772424
N-[3-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 162499112
4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773242
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385
1-[[2-phenyl-5-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 86271032
N-[1-(1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 158072256
3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 177065463
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
1-[[4-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 45427620
N-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1,2-dihydroisoindol-4-yl]benzamide
CID 122639255

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 176773094) is 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1ccc(-c2ccccc2)c2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is GYMUZRAPVHFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O3S/c32-31(33,34)19-6-8-20(9-7-19)40-23-14-35-25-21(18-4-2-1-3-5-18)10-11-22(24(23)25)26(37)36-30(12-13-30)29-15-28(16-29,17-29)27(38)39/h1-11,14,35H,12-13,15-17H2,(H,36,37)(H,38,39).
What are the key properties of 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 562.61 g/mol, XLogP of 7.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 176773094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).