4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid

C33H22F3N3O3S — CID 176772831

IUPAC4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESN#Cc1ccccc1-c1cc(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c2c(Sc3ccc(C(F)(F)F)cc3)c[nH]c2c1
InChIInChI=1S/C33H22F3N3O3S/c34-33(35,36)23-9-11-24(12-10-23)43-28-18-38-27-16-21(25-4-2-1-3-20(25)17-37)15-26(29(27)28)30(40)39-32(13-14-32)22-7-5-19(6-8-22)31(41)42/h1-12,15-16,18,38H,13-14H2,(H,39,40)(H,41,42)
InChIKeyGEOAOVVCAVRUHA-UHFFFAOYSA-N
MW597.62 g/mol
LogP7.99
Rot. Bonds7

About 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176772831) has the molecular formula C33H22F3N3O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID176772831
Molecular FormulaC33H22F3N3O3S
Molecular Weight597.62 g/mol
Exact Mass597.13
IUPAC Name4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESN#Cc1ccccc1-c1cc(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c2c(Sc3ccc(C(F)(F)F)cc3)c[nH]c2c1
InChIInChI=1S/C33H22F3N3O3S/c34-33(35,36)23-9-11-24(12-10-23)43-28-18-38-27-16-21(25-4-2-1-3-20(25)17-37)15-26(29(27)28)30(40)39-32(13-14-32)22-7-5-19(6-8-22)31(41)42/h1-12,15-16,18,38H,13-14H2,(H,39,40)(H,41,42)
InChIKeyGEOAOVVCAVRUHA-UHFFFAOYSA-N
XLogP7.99
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772424
4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773242
6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid
CID 175932799
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
4-[1-[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(4-phenylphenyl)sulfanylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771831
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
4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771345
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857
4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772961
4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
CID 57396195
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 176772831) is 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid is N#Cc1ccccc1-c1cc(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c2c(Sc3ccc(C(F)(F)F)cc3)c[nH]c2c1.
What is the InChIKey of 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is GEOAOVVCAVRUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O3S/c34-33(35,36)23-9-11-24(12-10-23)43-28-18-38-27-16-21(25-4-2-1-3-20(25)17-37)15-26(29(27)28)30(40)39-32(13-14-32)22-7-5-19(6-8-22)31(41)42/h1-12,15-16,18,38H,13-14H2,(H,39,40)(H,41,42).
What are the key properties of 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 597.62 g/mol, XLogP of 7.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176772831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).