4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

C30H28ClF3N2O3 — CID 129120192

IUPAC4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(C3=CC=C(Cl)CC3)cc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C30H28ClF3N2O3/c31-22-13-10-18(11-14-22)26-17-20-8-4-5-9-25(20)36(26)27(19-6-2-1-3-7-19)28(37)35-24-15-12-21(29(38)39)16-23(24)30(32,33)34/h4-5,8-10,12-13,15-17,19,27H,1-3,6-7,11,14H2,(H,35,37)(H,38,39)/t27-/m0/s1
InChIKeyUUUXKKJSODMYOA-MHZLTWQESA-N
MW557.01 g/mol
LogP8.42
Rot. Bonds6

About 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 129120192) has the molecular formula C30H28ClF3N2O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID129120192
Molecular FormulaC30H28ClF3N2O3
Molecular Weight557.01 g/mol
Exact Mass556.17
IUPAC Name4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(C3=CC=C(Cl)CC3)cc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C30H28ClF3N2O3/c31-22-13-10-18(11-14-22)26-17-20-8-4-5-9-25(20)36(26)27(19-6-2-1-3-7-19)28(37)35-24-15-12-21(29(38)39)16-23(24)30(32,33)34/h4-5,8-10,12-13,15-17,19,27H,1-3,6-7,11,14H2,(H,35,37)(H,38,39)/t27-/m0/s1
InChIKeyUUUXKKJSODMYOA-MHZLTWQESA-N
XLogP8.42
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (CID 129120192) is 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(C3=CC=C(Cl)CC3)cc3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is UUUXKKJSODMYOA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28ClF3N2O3/c31-22-13-10-18(11-14-22)26-17-20-8-4-5-9-25(20)36(26)27(19-6-2-1-3-7-19)28(37)35-24-15-12-21(29(38)39)16-23(24)30(32,33)34/h4-5,8-10,12-13,15-17,19,27H,1-3,6-7,11,14H2,(H,35,37)(H,38,39)/t27-/m0/s1.
What are the key properties of 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 557.01 g/mol, XLogP of 8.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[2-(4-chlorocyclohexa-1,3-dien-1-yl)indol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 129120192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).