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

C32H29N3O3 — CID 71576988

IUPAC2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)nn3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C32H29N3O3/c1-20-8-12-24(13-9-20)21(2)33-31(36)26-16-17-30-29(18-26)22(3)34-35(30)19-23-10-14-25(15-11-23)27-6-4-5-7-28(27)32(37)38/h4-18,21H,19H2,1-3H3,(H,33,36)(H,37,38)/t21-/m0/s1
InChIKeyLEZVABDZYLDCOA-NRFANRHFSA-N
MW503.60 g/mol
LogP6.56
Rot. Bonds7

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

2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576988) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576988
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)nn3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C32H29N3O3/c1-20-8-12-24(13-9-20)21(2)33-31(36)26-16-17-30-29(18-26)22(3)34-35(30)19-23-10-14-25(15-11-23)27-6-4-5-7-28(27)32(37)38/h4-18,21H,19H2,1-3H3,(H,33,36)(H,37,38)/t21-/m0/s1
InChIKeyLEZVABDZYLDCOA-NRFANRHFSA-N
XLogP6.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.56
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-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71576988) is 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)nn3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LEZVABDZYLDCOA-NRFANRHFSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-20-8-12-24(13-9-20)21(2)33-31(36)26-16-17-30-29(18-26)22(3)34-35(30)19-23-10-14-25(15-11-23)27-6-4-5-7-28(27)32(37)38/h4-18,21H,19H2,1-3H3,(H,33,36)(H,37,38)/t21-/m0/s1.
What are the key properties of 2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-methyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 503.60 g/mol, XLogP of 6.56, 7 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-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).