4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol

C27H28ClNO2 — CID 59595215

About 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol

4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol (PubChem CID 59595215) has the molecular formula C27H28ClNO2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol
• PubChem CID: 59595215
• Molecular Formula: C27H28ClNO2
• Molecular Weight: 433.98 g/mol
• Exact Mass: 433.18
• IUPAC Name: 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol
• SMILES: CN1/C(=C\C=C2/CCCC(/C=C/c3ccc(O)c(O)c3)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H28ClNO2/c1-27(2)21-9-4-5-10-22(21)29(3)25(27)16-14-20-8-6-7-19(26(20)28)13-11-18-12-15-23(30)24(31)17-18/h4-5,9-17,30-31H,6-8H2,1-3H3/b13-11+,20-14+,25-16-
• InChIKey: NRBHYRRYXPFRTN-GZUIHUMASA-N
• XLogP: 7.03
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.98
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol?

The IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol (CID 59595215) is 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol.

What is the SMILES notation for 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol?

The canonical SMILES for 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol is CN1/C(=C\C=C2/CCCC(/C=C/c3ccc(O)c(O)c3)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol?

The InChIKey is NRBHYRRYXPFRTN-GZUIHUMASA-N. The full InChI is InChI=1S/C27H28ClNO2/c1-27(2)21-9-4-5-10-22(21)29(3)25(27)16-14-20-8-6-7-19(26(20)28)13-11-18-12-15-23(30)24(31)17-18/h4-5,9-17,30-31H,6-8H2,1-3H3/b13-11+,20-14+,25-16-.

What are the key properties of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol?

4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol has a molecular weight of 433.98 g/mol, XLogP of 7.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 59595215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).