3-[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-sulfonic acid

C38H31F3N2O5S — CID 123571428

About 3-[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-sulfonic acid

3-[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-sulfonic acid (PubChem CID 123571428) has the molecular formula C38H31F3N2O5S and a molecular weight of 684.74 g/mol. Its IUPAC name is 3-[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-sulfonic acid.

Molecular Properties

• Compound Name: 3-[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-sulfonic acid
• PubChem CID: 123571428
• Molecular Formula: C38H31F3N2O5S
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.19
• IUPAC Name: 3-[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-sulfonic acid
• SMILES: N#CC(=Cc1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCC(F)C(F)(F)S(=O)(=O)O
• InChI: 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)
• InChIKey: ZOZRTCJLIBTGGI-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[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-sulfonic acid?

The IUPAC name of 3-[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-sulfonic acid (CID 123571428) is 3-[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-sulfonic acid.

What is the SMILES notation for 3-[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-sulfonic acid?

The canonical SMILES for 3-[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-sulfonic acid is N#CC(=Cc1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)OCC(F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 3-[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-sulfonic acid?

The InChIKey is ZOZRTCJLIBTGGI-UHFFFAOYSA-N. 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).

What are the key properties of 3-[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-sulfonic acid?

3-[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-sulfonic acid has a molecular weight of 684.74 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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-sulfonic acid is sourced from PubChem (CID 123571428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).