3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate

C38H30F3N2O5S- — CID 140719449

IUPAC3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESN#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C38H31F3N2O5S/c39-36(38(40,41)49(45,46)47)24-48-37(44)29(23-42)20-26-16-19-35-33(22-26)31-12-7-13-34(31)43(35)30-17-14-25(15-18-30)21-32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,14-22,31,34,36H,7,12-13,24H2,(H,45,46,47)/p-1/b29-20+
InChIKeyZOZRTCJLIBTGGI-ZTKZIYFRSA-M
MW683.73 g/mol
LogP7.99
Rot. Bonds10

About 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate

3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 140719449) has the molecular formula C38H30F3N2O5S- and a molecular weight of 683.73 g/mol. Its IUPAC name is 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
PubChem CID140719449
Molecular FormulaC38H30F3N2O5S-
Molecular Weight683.73 g/mol
Exact Mass683.18
IUPAC Name3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESN#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C38H31F3N2O5S/c39-36(38(40,41)49(45,46)47)24-48-37(44)29(23-42)20-26-16-19-35-33(22-26)31-12-7-13-34(31)43(35)30-17-14-25(15-18-30)21-32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,14-22,31,34,36H,7,12-13,24H2,(H,45,46,47)/p-1/b29-20+
InChIKeyZOZRTCJLIBTGGI-ZTKZIYFRSA-M
XLogP7.99
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate (CID 140719449) is 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate is N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is ZOZRTCJLIBTGGI-ZTKZIYFRSA-M. The full InChI is InChI=1S/C38H31F3N2O5S/c39-36(38(40,41)49(45,46)47)24-48-37(44)29(23-42)20-26-16-19-35-33(22-26)31-12-7-13-34(31)43(35)30-17-14-25(15-18-30)21-32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,14-22,31,34,36H,7,12-13,24H2,(H,45,46,47)/p-1/b29-20+.
What are the key properties of 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 683.73 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 140719449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).