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

C35H35N3O3 — CID 71577898

IUPAC2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12
InChIInChI=1S/C35H35N3O3/c1-22(26-9-8-10-28(19-26)35(3,4)5)36-33(39)27-17-18-32-31(20-27)23(2)37-38(32)21-24-13-15-25(16-14-24)29-11-6-7-12-30(29)34(40)41/h6-20,22H,21H2,1-5H3,(H,36,39)(H,40,41)/t22-/m0/s1
InChIKeyPNNQRIMQQRUEAI-QFIPXVFZSA-N
MW545.68 g/mol
LogP7.55
Rot. Bonds7

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

2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577898) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577898
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Name2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12
InChIInChI=1S/C35H35N3O3/c1-22(26-9-8-10-28(19-26)35(3,4)5)36-33(39)27-17-18-32-31(20-27)23(2)37-38(32)21-24-13-15-25(16-14-24)29-11-6-7-12-30(29)34(40)41/h6-20,22H,21H2,1-5H3,(H,36,39)(H,40,41)/t22-/m0/s1
InChIKeyPNNQRIMQQRUEAI-QFIPXVFZSA-N
XLogP7.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.55
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-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71577898) is 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PNNQRIMQQRUEAI-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-22(26-9-8-10-28(19-26)35(3,4)5)36-33(39)27-17-18-32-31(20-27)23(2)37-38(32)21-24-13-15-25(16-14-24)29-11-6-7-12-30(29)34(40)41/h6-20,22H,21H2,1-5H3,(H,36,39)(H,40,41)/t22-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 545.68 g/mol, XLogP of 7.55, 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-(3-tert-butylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).