2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

C29H29N3O3 — CID 71576896

IUPAC2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCCCC3)cc12
InChIInChI=1S/C29H29N3O3/c1-19-26-17-22(28(33)30-23-7-3-2-4-8-23)15-16-27(26)32(31-19)18-20-11-13-21(14-12-20)24-9-5-6-10-25(24)29(34)35/h5-6,9-17,23H,2-4,7-8,18H2,1H3,(H,30,33)(H,34,35)
InChIKeyMZSWQLVOCCNFRQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.82
Rot. Bonds6

About 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576896) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576896
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCCCC3)cc12
InChIInChI=1S/C29H29N3O3/c1-19-26-17-22(28(33)30-23-7-3-2-4-8-23)15-16-27(26)32(31-19)18-20-11-13-21(14-12-20)24-9-5-6-10-25(24)29(34)35/h5-6,9-17,23H,2-4,7-8,18H2,1H3,(H,30,33)(H,34,35)
InChIKeyMZSWQLVOCCNFRQ-UHFFFAOYSA-N
XLogP5.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71576896) is 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCCCC3)cc12.
What is the InChIKey of 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MZSWQLVOCCNFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-26-17-22(28(33)30-23-7-3-2-4-8-23)15-16-27(26)32(31-19)18-20-11-13-21(14-12-20)24-9-5-6-10-25(24)29(34)35/h5-6,9-17,23H,2-4,7-8,18H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(cyclohexylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).