2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid

C24H17ClIN3O5 — CID 86764884

IUPAC2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C24H17ClIN3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-4-2-6-14(8-12)27-22(31)23(32)28-15-7-3-5-13(25)9-15/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyUSDADYMNAUNSCL-UHFFFAOYSA-N
MW589.77 g/mol
LogP5.08
Rot. Bonds4

About 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid

2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86764884) has the molecular formula C24H17ClIN3O5 and a molecular weight of 589.77 g/mol. Its IUPAC name is 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
PubChem CID86764884
Molecular FormulaC24H17ClIN3O5
Molecular Weight589.77 g/mol
Exact Mass588.99
IUPAC Name2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C24H17ClIN3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-4-2-6-14(8-12)27-22(31)23(32)28-15-7-3-5-13(25)9-15/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyUSDADYMNAUNSCL-UHFFFAOYSA-N
XLogP5.08
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86764884) is 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is USDADYMNAUNSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClIN3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-4-2-6-14(8-12)27-22(31)23(32)28-15-7-3-5-13(25)9-15/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34).
What are the key properties of 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 589.77 g/mol, XLogP of 5.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).