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

C28H29N3O4 — CID 71577141

IUPAC2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C(C)C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H29N3O4/c1-18(2)26-24-16-21(27(32)29-14-15-35-3)12-13-25(24)31(30-26)17-19-8-10-20(11-9-19)22-6-4-5-7-23(22)28(33)34/h4-13,16,18H,14-15,17H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyXFOUFTIRZHNNPE-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.95
Rot. Bonds9

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

2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577141) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577141
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C(C)C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H29N3O4/c1-18(2)26-24-16-21(27(32)29-14-15-35-3)12-13-25(24)31(30-26)17-19-8-10-20(11-9-19)22-6-4-5-7-23(22)28(33)34/h4-13,16,18H,14-15,17H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyXFOUFTIRZHNNPE-UHFFFAOYSA-N
XLogP4.95
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mmp13-IN-3
CID 45376872
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
Xinidamine
CID 68675
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53362018
(S)-4'-((5-((1-(3-isopropylphenyl)pentyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389234
(S)-4'-((5-((1-(3-isopropylphenyl)-2-methylpropyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389244
(S)-4'-((5-((1-(3-isopropylphenyl)-3-methylbutyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389252
(S)-4'-((5-((1-(3-isopropylphenyl)propyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53481926

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71577141) is 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid is COCCNC(=O)c1ccc2c(c1)c(C(C)C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XFOUFTIRZHNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-18(2)26-24-16-21(27(32)29-14-15-35-3)12-13-25(24)31(30-26)17-19-8-10-20(11-9-19)22-6-4-5-7-23(22)28(33)34/h4-13,16,18H,14-15,17H2,1-3H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 471.56 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-methoxyethylcarbamoyl)-3-propan-2-ylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).