(E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid

C41H33N3O2 — CID 102108800

About (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 102108800) has the molecular formula C41H33N3O2 and a molecular weight of 599.73 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 102108800
• Molecular Formula: C41H33N3O2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.26
• IUPAC Name: (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid
• SMILES: N#C/C(=C\c1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C41H33N3O2/c42-28-32(41(45)46)26-30-17-14-29(15-18-30)16-19-31-20-25-40-38(27-31)37-12-7-13-39(37)44(40)36-23-21-35(22-24-36)43(33-8-3-1-4-9-33)34-10-5-2-6-11-34/h1-6,8-11,14-27,37,39H,7,12-13H2,(H,45,46)/b19-16+,32-26+
• InChIKey: ZDQWVQAMSXTYAC-MZHOUQIHSA-N
• XLogP: 10.11
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid (CID 102108800) is (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid is N#C/C(=C\c1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O.

What is the InChIKey of (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is ZDQWVQAMSXTYAC-MZHOUQIHSA-N. The full InChI is InChI=1S/C41H33N3O2/c42-28-32(41(45)46)26-30-17-14-29(15-18-30)16-19-31-20-25-40-38(27-31)37-12-7-13-39(37)44(40)36-23-21-35(22-24-36)43(33-8-3-1-4-9-33)34-10-5-2-6-11-34/h1-6,8-11,14-27,37,39H,7,12-13H2,(H,45,46)/b19-16+,32-26+.

What are the key properties of (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid?

(E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 599.73 g/mol, XLogP of 10.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 102108800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).