4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid

C37H32N3O4P — CID 176772037

IUPAC4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
SMILESCP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc(-c4ccccc4)nc3)c2)c1
InChIInChI=1S/C37H32N3O4P/c1-45(2,44)32-10-6-9-29(20-32)31-19-30-17-18-40(24-26-13-16-34(38-23-26)27-7-4-3-5-8-27)35(30)33(21-31)36(41)39-22-25-11-14-28(15-12-25)37(42)43/h3-21,23H,22,24H2,1-2H3,(H,39,41)(H,42,43)
InChIKeyBTHRAGMKNMBDOL-UHFFFAOYSA-N
MW613.65 g/mol
LogP7.29
Rot. Bonds9

About 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772037) has the molecular formula C37H32N3O4P and a molecular weight of 613.65 g/mol. Its IUPAC name is 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176772037
Molecular FormulaC37H32N3O4P
Molecular Weight613.65 g/mol
Exact Mass613.21
IUPAC Name4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
SMILESCP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc(-c4ccccc4)nc3)c2)c1
InChIInChI=1S/C37H32N3O4P/c1-45(2,44)32-10-6-9-29(20-32)31-19-30-17-18-40(24-26-13-16-34(38-23-26)27-7-4-3-5-8-27)35(30)33(21-31)36(41)39-22-25-11-14-28(15-12-25)37(42)43/h3-21,23H,22,24H2,1-2H3,(H,39,41)(H,42,43)
InChIKeyBTHRAGMKNMBDOL-UHFFFAOYSA-N
XLogP7.29
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771774
4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772393
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
CID 176773199
4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771708
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773040
4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772490
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid (CID 176772037) is 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid is CP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc(-c4ccccc4)nc3)c2)c1.
What is the InChIKey of 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BTHRAGMKNMBDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N3O4P/c1-45(2,44)32-10-6-9-29(20-32)31-19-30-17-18-40(24-26-13-16-34(38-23-26)27-7-4-3-5-8-27)35(30)33(21-31)36(41)39-22-25-11-14-28(15-12-25)37(42)43/h3-21,23H,22,24H2,1-2H3,(H,39,41)(H,42,43).
What are the key properties of 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 613.65 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).