(2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid

C37H30F3NO2 — CID 144751298

IUPAC(2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid
SMILESO=C(O)/C(=C/C=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C37H30F3NO2/c38-37(39,40)33(36(42)43)15-7-9-25-19-22-35-32(24-25)30-14-8-16-34(30)41(35)29-20-17-26(18-21-29)23-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-7,9-13,15,17-24,30,34H,8,14,16H2,(H,42,43)/b9-7+,33-15-
InChIKeyAACWFHQAMDIXLI-UBHHZWAXSA-N
MW577.65 g/mol
LogP9.65
Rot. Bonds7

About (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid

(2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid (PubChem CID 144751298) has the molecular formula C37H30F3NO2 and a molecular weight of 577.65 g/mol. Its IUPAC name is (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid
PubChem CID144751298
Molecular FormulaC37H30F3NO2
Molecular Weight577.65 g/mol
Exact Mass577.22
IUPAC Name(2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid
SMILESO=C(O)/C(=C/C=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C37H30F3NO2/c38-37(39,40)33(36(42)43)15-7-9-25-19-22-35-32(24-25)30-14-8-16-34(30)41(35)29-20-17-26(18-21-29)23-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-7,9-13,15,17-24,30,34H,8,14,16H2,(H,42,43)/b9-7+,33-15-
InChIKeyAACWFHQAMDIXLI-UBHHZWAXSA-N
XLogP9.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid (CID 144751298) is (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid is O=C(O)/C(=C/C=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid?
The InChIKey is AACWFHQAMDIXLI-UBHHZWAXSA-N. The full InChI is InChI=1S/C37H30F3NO2/c38-37(39,40)33(36(42)43)15-7-9-25-19-22-35-32(24-25)30-14-8-16-34(30)41(35)29-20-17-26(18-21-29)23-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-7,9-13,15,17-24,30,34H,8,14,16H2,(H,42,43)/b9-7+,33-15-.
What are the key properties of (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid?
(2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid has a molecular weight of 577.65 g/mol, XLogP of 9.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-(trifluoromethyl)penta-2,4-dienoic acid is sourced from PubChem (CID 144751298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).