3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole

C31H25N7O — CID 145252312

About 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole

3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole (PubChem CID 145252312) has the molecular formula C31H25N7O and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole
• PubChem CID: 145252312
• Molecular Formula: C31H25N7O
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole
• SMILES: Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(C6=CN7CC7C(OCc7ccccc7)=C6)cc45)cc23)cn1
• InChI: InChI=1S/C31H25N7O/c1-19-14-38(18-33-19)31-24-13-27(34-25(24)9-10-32-31)30-23-11-21(7-8-26(23)35-36-30)22-12-29(28-16-37(28)15-22)39-17-20-5-3-2-4-6-20/h2-15,18,28,34H,16-17H2,1H3,(H,35,36)
• InChIKey: XNAVUDFVURKZNL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole?

The IUPAC name of 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole (CID 145252312) is 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole.

What is the SMILES notation for 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole?

The canonical SMILES for 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole is Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(C6=CN7CC7C(OCc7ccccc7)=C6)cc45)cc23)cn1.

What is the InChIKey of 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole?

The InChIKey is XNAVUDFVURKZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O/c1-19-14-38(18-33-19)31-24-13-27(34-25(24)9-10-32-31)30-23-11-21(7-8-26(23)35-36-30)22-12-29(28-16-37(28)15-22)39-17-20-5-3-2-4-6-20/h2-15,18,28,34H,16-17H2,1H3,(H,35,36).

What are the key properties of 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole?

3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole has a molecular weight of 511.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-phenylmethoxy-1-azabicyclo[4.1.0]hepta-2,4-dien-3-yl)-1H-indazole is sourced from PubChem (CID 145252312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).