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

C31H33N3O3 — CID 71576990

IUPAC2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCCCC3)cc12
InChIInChI=1S/C31H33N3O3/c1-20(23-8-4-3-5-9-23)32-30(35)25-16-17-29-28(18-25)21(2)33-34(29)19-22-12-14-24(15-13-22)26-10-6-7-11-27(26)31(36)37/h6-7,10-18,20,23H,3-5,8-9,19H2,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1
InChIKeyKIXHNTSUZGKECL-FQEVSTJZSA-N
MW495.62 g/mol
LogP6.46
Rot. Bonds7

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

2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576990) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576990
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCCCC3)cc12
InChIInChI=1S/C31H33N3O3/c1-20(23-8-4-3-5-9-23)32-30(35)25-16-17-29-28(18-25)21(2)33-34(29)19-22-12-14-24(15-13-22)26-10-6-7-11-27(26)31(36)37/h6-7,10-18,20,23H,3-5,8-9,19H2,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1
InChIKeyKIXHNTSUZGKECL-FQEVSTJZSA-N
XLogP6.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71576990) is 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCCCC3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KIXHNTSUZGKECL-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-20(23-8-4-3-5-9-23)32-30(35)25-16-17-29-28(18-25)21(2)33-34(29)19-22-12-14-24(15-13-22)26-10-6-7-11-27(26)31(36)37/h6-7,10-18,20,23H,3-5,8-9,19H2,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 495.62 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).