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

C34H31N3O3 — CID 78119049

IUPAC2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C34H31N3O3/c1-21(26-6-5-7-27(18-26)24-14-15-24)35-33(38)28-16-17-32-31(19-28)22(2)36-37(32)20-23-10-12-25(13-11-23)29-8-3-4-9-30(29)34(39)40/h3-13,16-19,21,24H,14-15,20H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyLSGZIERCNSYGTD-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.13
Rot. Bonds8

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

2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 78119049) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID78119049
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C34H31N3O3/c1-21(26-6-5-7-27(18-26)24-14-15-24)35-33(38)28-16-17-32-31(19-28)22(2)36-37(32)20-23-10-12-25(13-11-23)29-8-3-4-9-30(29)34(39)40/h3-13,16-19,21,24H,14-15,20H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyLSGZIERCNSYGTD-UHFFFAOYSA-N
XLogP7.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 78119049) is 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LSGZIERCNSYGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-21(26-6-5-7-27(18-26)24-14-15-24)35-33(38)28-16-17-32-31(19-28)22(2)36-37(32)20-23-10-12-25(13-11-23)29-8-3-4-9-30(29)34(39)40/h3-13,16-19,21,24H,14-15,20H2,1-2H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 529.64 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 78119049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).