4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid

C28H20Cl2N4O3 — CID 45110745

IUPAC4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(Cc2ccccc2)c2c3ccccc3nn2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H20Cl2N4O3/c29-20-11-13-21(14-12-20)34-26(22-8-4-5-9-24(22)32-34)33(17-18-6-2-1-3-7-18)28(37)31-25-15-10-19(27(35)36)16-23(25)30/h1-16H,17H2,(H,31,37)(H,35,36)
InChIKeyBQXPAMBRRDNXKN-UHFFFAOYSA-N
MW531.40 g/mol
LogP7.27
Rot. Bonds6

About 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid

4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid (PubChem CID 45110745) has the molecular formula C28H20Cl2N4O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid
PubChem CID45110745
Molecular FormulaC28H20Cl2N4O3
Molecular Weight531.40 g/mol
Exact Mass530.09
IUPAC Name4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(Cc2ccccc2)c2c3ccccc3nn2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H20Cl2N4O3/c29-20-11-13-21(14-12-20)34-26(22-8-4-5-9-24(22)32-34)33(17-18-6-2-1-3-7-18)28(37)31-25-15-10-19(27(35)36)16-23(25)30/h1-16H,17H2,(H,31,37)(H,35,36)
InChIKeyBQXPAMBRRDNXKN-UHFFFAOYSA-N
XLogP7.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
CID 89501772
4-[3-(2,6-Dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
CID 134142378
4-[3-(2,6-Dichloroanilino)indazol-1-yl]benzoic acid
CID 134146033
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
CID 134153013
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid
CID 45110886
3-(4-{3-[2-(4-Chloro-phenyl)-2H-indazol-3-yl]-3-cyclohexyl-ureido}-3-fluoro-phenyl)-propionic acid
CID 45111178
2-(4-{3-[2-(4-Chloro-phenyl)-2H-indazol-3-yl]-3-cyclohexyl-ureido}-3-fluoro-phenyl)-2-methyl-propionic acid
CID 45111331
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid methyl ester
CID 66905872
2-[4-[[[2-(4-Chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid
CID 66911589
2-[4-[[2-(4-Chlorophenyl)indazol-3-yl]-(cyclohexylcarbamoyl)amino]-3-fluorophenyl]-2-methylpropanoic acid
CID 89904102
4-[5-[(4-Chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 90739543
4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
CID 122454718

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid (CID 45110745) is 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid is O=C(O)c1ccc(NC(=O)N(Cc2ccccc2)c2c3ccccc3nn2-c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
The InChIKey is BQXPAMBRRDNXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O3/c29-20-11-13-21(14-12-20)34-26(22-8-4-5-9-24(22)32-34)33(17-18-6-2-1-3-7-18)28(37)31-25-15-10-19(27(35)36)16-23(25)30/h1-16H,17H2,(H,31,37)(H,35,36).
What are the key properties of 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid?
4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid has a molecular weight of 531.40 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[2-(4-chlorophenyl)indazol-3-yl]carbamoyl]amino]-3-chlorobenzoic acid is sourced from PubChem (CID 45110745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).