2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid

C34H33N3O3 — CID 71577142

IUPAC2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)c(C(C)C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C34H33N3O3/c1-4-30(25-10-6-5-7-11-25)35-33(38)26-18-19-31-29(20-26)32(22(2)3)36-37(31)21-23-14-16-24(17-15-23)27-12-8-9-13-28(27)34(39)40/h5-20,22,30H,4,21H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyHLLZYQWTVCMMPR-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.45
Rot. Bonds9

About 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577142) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577142
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Name2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)c(C(C)C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C34H33N3O3/c1-4-30(25-10-6-5-7-11-25)35-33(38)26-18-19-31-29(20-26)32(22(2)3)36-37(31)21-23-14-16-24(17-15-23)27-12-8-9-13-28(27)34(39)40/h5-20,22,30H,4,21H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyHLLZYQWTVCMMPR-UHFFFAOYSA-N
XLogP7.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.45
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-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71577142) is 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)c(C(C)C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HLLZYQWTVCMMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-4-30(25-10-6-5-7-11-25)35-33(38)26-18-19-31-29(20-26)32(22(2)3)36-37(31)21-23-14-16-24(17-15-23)27-12-8-9-13-28(27)34(39)40/h5-20,22,30H,4,21H2,1-3H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 531.66 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1-phenylpropylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).