4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid

C30H24ClN3O5S — CID 176772235

IUPAC4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(cnn3Cc3cccc(Cl)c3)c2)c1
InChIInChI=1S/C30H24ClN3O5S/c1-40(38,39)26-7-3-5-22(14-26)23-13-24-17-33-34(18-20-4-2-6-25(31)12-20)28(24)27(15-23)29(35)32-16-19-8-10-21(11-9-19)30(36)37/h2-15,17H,16,18H2,1H3,(H,32,35)(H,36,37)
InChIKeyFNYPTSWXKWVIJF-UHFFFAOYSA-N
MW574.06 g/mol
LogP5.44
Rot. Bonds8

About 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772235) has the molecular formula C30H24ClN3O5S and a molecular weight of 574.06 g/mol. Its IUPAC name is 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176772235
Molecular FormulaC30H24ClN3O5S
Molecular Weight574.06 g/mol
Exact Mass573.11
IUPAC Name4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(cnn3Cc3cccc(Cl)c3)c2)c1
InChIInChI=1S/C30H24ClN3O5S/c1-40(38,39)26-7-3-5-22(14-26)23-13-24-17-33-34(18-20-4-2-6-25(31)12-20)28(24)27(15-23)29(35)32-16-19-8-10-21(11-9-19)30(36)37/h2-15,17H,16,18H2,1H3,(H,32,35)(H,36,37)
InChIKeyFNYPTSWXKWVIJF-UHFFFAOYSA-N
XLogP5.44
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772393
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772850
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
1-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]indazole-6-carboxamide
CID 53084776

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid (CID 176772235) is 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid is CS(=O)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(cnn3Cc3cccc(Cl)c3)c2)c1.
What is the InChIKey of 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FNYPTSWXKWVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O5S/c1-40(38,39)26-7-3-5-22(14-26)23-13-24-17-33-34(18-20-4-2-6-25(31)12-20)28(24)27(15-23)29(35)32-16-19-8-10-21(11-9-19)30(36)37/h2-15,17H,16,18H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 574.06 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).