9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile

C32H19N7 — CID 167038388

About 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile

9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile (PubChem CID 167038388) has the molecular formula C32H19N7 and a molecular weight of 501.55 g/mol. Its IUPAC name is 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile
• PubChem CID: 167038388
• Molecular Formula: C32H19N7
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.17
• IUPAC Name: 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile
• SMILES: C=C/C=C\c1c(C)c2cc(C#N)ncc2n1-c1cc(C#N)cc(-n2c3ccccc3c3cc(C#N)ncc32)c1
• InChI: InChI=1S/C32H19N7/c1-3-4-8-29-20(2)27-12-22(16-34)36-18-31(27)38(29)24-10-21(15-33)11-25(14-24)39-30-9-6-5-7-26(30)28-13-23(17-35)37-19-32(28)39/h3-14,18-19H,1H2,2H3/b8-4-
• InChIKey: BZEUMKSYZKNEJG-YWEYNIOJSA-N
• XLogP: 6.64
• TPSA: 107.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile?

The IUPAC name of 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile (CID 167038388) is 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile.

What is the SMILES notation for 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile?

The canonical SMILES for 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile is C=C/C=C\c1c(C)c2cc(C#N)ncc2n1-c1cc(C#N)cc(-n2c3ccccc3c3cc(C#N)ncc32)c1.

What is the InChIKey of 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile?

The InChIKey is BZEUMKSYZKNEJG-YWEYNIOJSA-N. The full InChI is InChI=1S/C32H19N7/c1-3-4-8-29-20(2)27-12-22(16-34)36-18-31(27)38(29)24-10-21(15-33)11-25(14-24)39-30-9-6-5-7-26(30)28-13-23(17-35)37-19-32(28)39/h3-14,18-19H,1H2,2H3/b8-4-.

What are the key properties of 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile?

9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile has a molecular weight of 501.55 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-[(1Z)-buta-1,3-dienyl]-5-cyano-3-methylpyrrolo[2,3-c]pyridin-1-yl]-5-cyanophenyl]pyrido[3,4-b]indole-3-carbonitrile is sourced from PubChem (CID 167038388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).