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

C38H39N3O2 — CID 126617137

IUPAC3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccc(C(c2ccc(C)cc2)c2ccc3c(c2)c(C2CCN(Cc4cccc(C(=O)O)c4)CC2)nn3C2CC2)cc1
InChIInChI=1S/C38H39N3O2/c1-25-6-10-28(11-7-25)36(29-12-8-26(2)9-13-29)31-14-17-35-34(23-31)37(39-41(35)33-15-16-33)30-18-20-40(21-19-30)24-27-4-3-5-32(22-27)38(42)43/h3-14,17,22-23,30,33,36H,15-16,18-21,24H2,1-2H3,(H,42,43)
InChIKeyLXTUMLGCOQXQOD-UHFFFAOYSA-N
MW569.75 g/mol
LogP8.25
Rot. Bonds8

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

3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126617137) has the molecular formula C38H39N3O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126617137
Molecular FormulaC38H39N3O2
Molecular Weight569.75 g/mol
Exact Mass569.30
IUPAC Name3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccc(C(c2ccc(C)cc2)c2ccc3c(c2)c(C2CCN(Cc4cccc(C(=O)O)c4)CC2)nn3C2CC2)cc1
InChIInChI=1S/C38H39N3O2/c1-25-6-10-28(11-7-25)36(29-12-8-26(2)9-13-29)31-14-17-35-34(23-31)37(39-41(35)33-15-16-33)30-18-20-40(21-19-30)24-27-4-3-5-32(22-27)38(42)43/h3-14,17,22-23,30,33,36H,15-16,18-21,24H2,1-2H3,(H,42,43)
InChIKeyLXTUMLGCOQXQOD-UHFFFAOYSA-N
XLogP8.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 58.25
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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Related Compounds

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CID 68675
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CID 10458303
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954
1-[(2,6-Dimethylphenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184291
1-(2,6-dimethylbenzyl)-3-methyl-1H-indazole-6-carboxylic acid
CID 68184383
3-[[4-[5-[(4-Chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616849
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
3-[[4-[5-[Bis(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 132471061
1-Benzyl-3-(4'-hydroxycarbonyl-phenyl)-indazole
CID 10936347
3-(1-Benzylindazol-3-yl)benzoic acid
CID 11034818
Preparation of 3-Fluoro-4-[4-fluoro-1-(2,5-difluorobenzyl)-1H-indazol-3-yl]benzoic acid (3A)
CID 118259251

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126617137) is 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is Cc1ccc(C(c2ccc(C)cc2)c2ccc3c(c2)c(C2CCN(Cc4cccc(C(=O)O)c4)CC2)nn3C2CC2)cc1.
What is the InChIKey of 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is LXTUMLGCOQXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O2/c1-25-6-10-28(11-7-25)36(29-12-8-26(2)9-13-29)31-14-17-35-34(23-31)37(39-41(35)33-15-16-33)30-18-20-40(21-19-30)24-27-4-3-5-32(22-27)38(42)43/h3-14,17,22-23,30,33,36H,15-16,18-21,24H2,1-2H3,(H,42,43).
What are the key properties of 3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[5-[bis(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 569.75 g/mol, XLogP of 8.25, 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-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126617137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).