4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

C36H31N2O4P — CID 176771923

IUPAC4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESCP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C36H31N2O4P/c1-43(2,42)32-9-5-8-29(20-32)31-19-30-16-17-38(23-25-12-13-26-6-3-4-7-28(26)18-25)34(30)33(21-31)35(39)37-22-24-10-14-27(15-11-24)36(40)41/h3-21H,22-23H2,1-2H3,(H,37,39)(H,40,41)
InChIKeyWCHFTJDHCFFNCZ-UHFFFAOYSA-N
MW586.63 g/mol
LogP7.39
Rot. Bonds8

About 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771923) has the molecular formula C36H31N2O4P and a molecular weight of 586.63 g/mol. Its IUPAC name is 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176771923
Molecular FormulaC36H31N2O4P
Molecular Weight586.63 g/mol
Exact Mass586.20
IUPAC Name4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESCP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C36H31N2O4P/c1-43(2,42)32-9-5-8-29(20-32)31-19-30-16-17-38(23-25-12-13-26-6-3-4-7-28(26)18-25)34(30)33(21-31)35(39)37-22-24-10-14-27(15-11-24)36(40)41/h3-21H,22-23H2,1-2H3,(H,37,39)(H,40,41)
InChIKeyWCHFTJDHCFFNCZ-UHFFFAOYSA-N
XLogP7.39
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772037
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-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771774
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772393
4-[1-[[5-(3-methylsulfonylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771456
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772490
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 176771923) is 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is CP(C)(=O)c1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(ccn3Cc3ccc4ccccc4c3)c2)c1.
What is the InChIKey of 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WCHFTJDHCFFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O4P/c1-43(2,42)32-9-5-8-29(20-32)31-19-30-16-17-38(23-25-12-13-26-6-3-4-7-28(26)18-25)34(30)33(21-31)35(39)37-22-24-10-14-27(15-11-24)36(40)41/h3-21H,22-23H2,1-2H3,(H,37,39)(H,40,41).
What are the key properties of 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 586.63 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).