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

C37H36ClN3O2 — CID 126616861

IUPAC3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)c(C2CCN(Cc4cccc(C(=O)O)c4)CC2)nn3C2CC2)cc1
InChIInChI=1S/C37H36ClN3O2/c1-24-5-7-26(8-6-24)35(27-9-12-31(38)13-10-27)29-11-16-34-33(22-29)36(39-41(34)32-14-15-32)28-17-19-40(20-18-28)23-25-3-2-4-30(21-25)37(42)43/h2-13,16,21-22,28,32,35H,14-15,17-20,23H2,1H3,(H,42,43)
InChIKeyINMWRJVUWMLERJ-UHFFFAOYSA-N
MW590.17 g/mol
LogP8.59
Rot. Bonds8

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

3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126616861) has the molecular formula C37H36ClN3O2 and a molecular weight of 590.17 g/mol. Its IUPAC name is 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126616861
Molecular FormulaC37H36ClN3O2
Molecular Weight590.17 g/mol
Exact Mass589.25
IUPAC Name3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)c(C2CCN(Cc4cccc(C(=O)O)c4)CC2)nn3C2CC2)cc1
InChIInChI=1S/C37H36ClN3O2/c1-24-5-7-26(8-6-24)35(27-9-12-31(38)13-10-27)29-11-16-34-33(22-29)36(39-41(34)32-14-15-32)28-17-19-40(20-18-28)23-25-3-2-4-30(21-25)37(42)43/h2-13,16,21-22,28,32,35H,14-15,17-20,23H2,1H3,(H,42,43)
InChIKeyINMWRJVUWMLERJ-UHFFFAOYSA-N
XLogP8.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126616861) is 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is Cc1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)c(C2CCN(Cc4cccc(C(=O)O)c4)CC2)nn3C2CC2)cc1.
What is the InChIKey of 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is INMWRJVUWMLERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN3O2/c1-24-5-7-26(8-6-24)35(27-9-12-31(38)13-10-27)29-11-16-34-33(22-29)36(39-41(34)32-14-15-32)28-17-19-40(20-18-28)23-25-3-2-4-30(21-25)37(42)43/h2-13,16,21-22,28,32,35H,14-15,17-20,23H2,1H3,(H,42,43).
What are the key properties of 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 590.17 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(4-chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126616861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).