4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid

C28H23ClN4O3 — CID 176772660

About 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176772660) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176772660
• Molecular Formula: C28H23ClN4O3
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.15
• IUPAC Name: 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: Cn1cc2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C28H23ClN4O3/c1-32-16-19-14-23(26(34)30-28(11-12-28)20-6-4-18(5-7-20)27(35)36)25-22(24(19)31-32)10-13-33(25)15-17-2-8-21(29)9-3-17/h2-10,13-14,16H,11-12,15H2,1H3,(H,30,34)(H,35,36)
• InChIKey: QMMCHOMCPIOMII-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid (CID 176772660) is 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid is Cn1cc2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc(Cl)cc3)c2n1.

What is the InChIKey of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is QMMCHOMCPIOMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-32-16-19-14-23(26(34)30-28(11-12-28)20-6-4-18(5-7-20)27(35)36)25-22(24(19)31-32)10-13-33(25)15-17-2-8-21(29)9-3-17/h2-10,13-14,16H,11-12,15H2,1H3,(H,30,34)(H,35,36).

What are the key properties of 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid?

4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 498.97 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176772660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).