2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

C30H31N3O3 — CID 71576898

IUPAC2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCC(C)CC3)cc12
InChIInChI=1S/C30H31N3O3/c1-19-7-14-24(15-8-19)31-29(34)23-13-16-28-27(17-23)20(2)32-33(28)18-21-9-11-22(12-10-21)25-5-3-4-6-26(25)30(35)36/h3-6,9-13,16-17,19,24H,7-8,14-15,18H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyBYMCVVYMRFUORJ-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.07
Rot. Bonds6

About 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576898) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576898
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCC(C)CC3)cc12
InChIInChI=1S/C30H31N3O3/c1-19-7-14-24(15-8-19)31-29(34)23-13-16-28-27(17-23)20(2)32-33(28)18-21-9-11-22(12-10-21)25-5-3-4-6-26(25)30(35)36/h3-6,9-13,16-17,19,24H,7-8,14-15,18H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyBYMCVVYMRFUORJ-UHFFFAOYSA-N
XLogP6.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71576898) is 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCC(C)CC3)cc12.
What is the InChIKey of 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BYMCVVYMRFUORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19-7-14-24(15-8-19)31-29(34)23-13-16-28-27(17-23)20(2)32-33(28)18-21-9-11-22(12-10-21)25-5-3-4-6-26(25)30(35)36/h3-6,9-13,16-17,19,24H,7-8,14-15,18H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 481.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-5-[(4-methylcyclohexyl)carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).