6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid

C31H24IN3O6 — CID 86764773

IUPAC6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OCc4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C31H24IN3O6/c1-35-25-16-26(36)24(31(39)40)15-23(25)27(32)28(35)19-9-5-10-20(13-19)33-29(37)30(38)34-21-11-6-12-22(14-21)41-17-18-7-3-2-4-8-18/h2-16,36H,17H2,1H3,(H,33,37)(H,34,38)(H,39,40)
InChIKeyCPGHULPHYSDBNR-UHFFFAOYSA-N
MW661.45 g/mol
LogP6.01
Rot. Bonds7

About 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid

6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 86764773) has the molecular formula C31H24IN3O6 and a molecular weight of 661.45 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
PubChem CID86764773
Molecular FormulaC31H24IN3O6
Molecular Weight661.45 g/mol
Exact Mass661.07
IUPAC Name6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OCc4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C31H24IN3O6/c1-35-25-16-26(36)24(31(39)40)15-23(25)27(32)28(35)19-9-5-10-20(13-19)33-29(37)30(38)34-21-11-6-12-22(14-21)41-17-18-7-3-2-4-8-18/h2-16,36H,17H2,1H3,(H,33,37)(H,34,38)(H,39,40)
InChIKeyCPGHULPHYSDBNR-UHFFFAOYSA-N
XLogP6.01
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.45
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indole-2-carboxamide
CID 11091496
6-Hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
CID 86298439
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-4-methoxyindole-2-carboxamide
CID 10972004
2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074807
2-[3-[[2-[4-(4-Cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 86763339
2-[3-[[2-[4-(3-Cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 86763340
2-[3-[[2-[3-(4-Cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 86763452
6-Hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
CID 86763453
6-Hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
CID 86764668
2-[3-[[2-(3-Chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 86764669
6-Hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
CID 86764772
2-[3-[[2-[3-(Furan-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 117803691

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid (CID 86764773) is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OCc4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is CPGHULPHYSDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24IN3O6/c1-35-25-16-26(36)24(31(39)40)15-23(25)27(32)28(35)19-9-5-10-20(13-19)33-29(37)30(38)34-21-11-6-12-22(14-21)41-17-18-7-3-2-4-8-18/h2-16,36H,17H2,1H3,(H,33,37)(H,34,38)(H,39,40).
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 661.45 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-phenylmethoxyanilino)acetyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 86764773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).