2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid

C31H27N3O3 — CID 71577662

IUPAC2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C31H27N3O3/c1-2-28(23-8-4-3-5-9-23)33-30(35)24-16-17-29-25(18-24)19-32-34(29)20-21-12-14-22(15-13-21)26-10-6-7-11-27(26)31(36)37/h3-19,28H,2,20H2,1H3,(H,33,35)(H,36,37)
InChIKeyAFDVNNDQKIAZFC-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.33
Rot. Bonds8

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

2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577662) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577662
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C31H27N3O3/c1-2-28(23-8-4-3-5-9-23)33-30(35)24-16-17-29-25(18-24)19-32-34(29)20-21-12-14-22(15-13-21)26-10-6-7-11-27(26)31(36)37/h3-19,28H,2,20H2,1H3,(H,33,35)(H,36,37)
InChIKeyAFDVNNDQKIAZFC-UHFFFAOYSA-N
XLogP6.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

Azd-8329
CID 25006684
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
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
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
Xinidamine
CID 68675
Ono-AE3-240
CID 15984632
2-(3-(3H-benzo[e]indazol-7-yl)propanamido)benzoic acid
CID 11646179
4-[4-(2-Adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid (CID 71577662) is 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is AFDVNNDQKIAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-2-28(23-8-4-3-5-9-23)33-30(35)24-16-17-29-25(18-24)19-32-34(29)20-21-12-14-22(15-13-21)26-10-6-7-11-27(26)31(36)37/h3-19,28H,2,20H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.33, 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-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).