4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid

C31H26Cl2N3O4P — CID 176772393

IUPAC4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
SMILESCP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(cnn3Cc3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C31H26Cl2N3O4P/c1-41(2,40)27-5-3-4-22(13-27)23-12-24-17-35-36(18-20-10-25(32)15-26(33)11-20)29(24)28(14-23)30(37)34-16-19-6-8-21(9-7-19)31(38)39/h3-15,17H,16,18H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyPGCZPJZIEURUKR-UHFFFAOYSA-N
MW606.45 g/mol
LogP6.93
Rot. Bonds8

About 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772393) has the molecular formula C31H26Cl2N3O4P and a molecular weight of 606.45 g/mol. Its IUPAC name is 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176772393
Molecular FormulaC31H26Cl2N3O4P
Molecular Weight606.45 g/mol
Exact Mass605.10
IUPAC Name4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
SMILESCP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(cnn3Cc3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C31H26Cl2N3O4P/c1-41(2,40)27-5-3-4-22(13-27)23-12-24-17-35-36(18-20-10-25(32)15-26(33)11-20)29(24)28(14-23)30(37)34-16-19-6-8-21(9-7-19)31(38)39/h3-15,17H,16,18H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyPGCZPJZIEURUKR-UHFFFAOYSA-N
XLogP6.93
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.45
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic 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-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772235
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-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772037
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772850
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid (CID 176772393) is 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid is CP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(cnn3Cc3cc(Cl)cc(Cl)c3)c2)c1.
What is the InChIKey of 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PGCZPJZIEURUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N3O4P/c1-41(2,40)27-5-3-4-22(13-27)23-12-24-17-35-36(18-20-10-25(32)15-26(33)11-20)29(24)28(14-23)30(37)34-16-19-6-8-21(9-7-19)31(38)39/h3-15,17H,16,18H2,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 606.45 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).