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

C36H33Cl2N3O2 — CID 126616789

IUPAC3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=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)
InChIKeyKMMCEVXUSXMDBE-UHFFFAOYSA-N
MW610.59 g/mol
LogP8.94
Rot. Bonds8

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 Name3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126616789
Molecular FormulaC36H33Cl2N3O2
Molecular Weight610.59 g/mol
Exact Mass609.19
IUPAC Name3-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=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)
InChIKeyKMMCEVXUSXMDBE-UHFFFAOYSA-N
XLogP8.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 58.94
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-[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).