2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine

C32H35N7 — CID 145252276

About 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine

2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine (PubChem CID 145252276) has the molecular formula C32H35N7 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine
• PubChem CID: 145252276
• Molecular Formula: C32H35N7
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.30
• IUPAC Name: 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)c2c1)CCCN1CCCC1
• InChI: InChI=1S/C32H35N7/c1-4-23(9-8-16-38-14-6-7-15-38)17-24(5-2)25-10-11-29-26(18-25)31(37-36-29)30-19-27-28(35-30)12-13-33-32(27)39-20-22(3)34-21-39/h4-5,10-13,17-21,35H,1,6-9,14-16H2,2-3H3,(H,36,37)/b23-17+,24-5+
• InChIKey: UZODHWVNZATWRD-AAPLWDASSA-N
• XLogP: 6.99
• TPSA: 78.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine?

The IUPAC name of 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine (CID 145252276) is 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine.

What is the SMILES notation for 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine?

The canonical SMILES for 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)c2c1)CCCN1CCCC1.

What is the InChIKey of 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine?

The InChIKey is UZODHWVNZATWRD-AAPLWDASSA-N. The full InChI is InChI=1S/C32H35N7/c1-4-23(9-8-16-38-14-6-7-15-38)17-24(5-2)25-10-11-29-26(18-25)31(37-36-29)30-19-27-28(35-30)12-13-33-32(27)39-20-22(3)34-21-39/h4-5,10-13,17-21,35H,1,6-9,14-16H2,2-3H3,(H,36,37)/b23-17+,24-5+.

What are the key properties of 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine?

2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 517.68 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 145252276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).