3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid

C₃₆H₃₃Cl₂N₃O₂ — CID 126616789

About 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126616789) has the molecular formula C₃₆H₃₃Cl₂N₃O₂ and a molecular weight of 610.59 g/mol. Its IUPAC name is 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 126616789
• Molecular Formula: C₃₆H₃₃Cl₂N₃O₂
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.19
• IUPAC Name: 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
• InChI: InChI=1S/C36H33Cl2N3O2/c37-29-9-4-24(5-10-29)34(25-6-11-30(38)12-7-25)27-8-15-33-32(21-27)35(41(39-33)31-13-14-31)26-16-18-40(19-17-26)22-23-2-1-3-28(20-23)36(42)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,42,43)
• InChIKey: KMMCEVXUSXMDBE-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126616789) is 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1.

What is the InChIKey of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?

The InChIKey is KMMCEVXUSXMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N3O2/c37-29-9-4-24(5-10-29)34(25-6-11-30(38)12-7-25)27-8-15-33-32(21-27)35(41(39-33)31-13-14-31)26-16-18-40(19-17-26)22-23-2-1-3-28(20-23)36(42)43/h1-12,15,20-21,26,31,34H,13-14,16-19,22H2,(H,42,43).

What are the key properties of 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?

3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 610.59 g/mol, XLogP of 8.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126616789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126616789 — identifiers, structure, computed properties (public domain)

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