6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid

C24H17I2N3O5 — CID 86764775

IUPAC6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(I)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C24H17I2N3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-3-2-4-15(9-12)28-23(32)22(31)27-14-7-5-13(25)6-8-14/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyJFCZHRWWBDFGIH-UHFFFAOYSA-N
MW681.22 g/mol
LogP5.04
Rot. Bonds4

About 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid

6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid (PubChem CID 86764775) has the molecular formula C24H17I2N3O5 and a molecular weight of 681.22 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid
PubChem CID86764775
Molecular FormulaC24H17I2N3O5
Molecular Weight681.22 g/mol
Exact Mass680.93
IUPAC Name6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(I)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C24H17I2N3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-3-2-4-15(9-12)28-23(32)22(31)27-14-7-5-13(25)6-8-14/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyJFCZHRWWBDFGIH-UHFFFAOYSA-N
XLogP5.04
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.22
LogP ≤ 55.04
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 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid (CID 86764775) is 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(I)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?
The InChIKey is JFCZHRWWBDFGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17I2N3O5/c1-29-18-11-19(30)17(24(33)34)10-16(18)20(26)21(29)12-3-2-4-15(9-12)28-23(32)22(31)27-14-7-5-13(25)6-8-14/h2-11,30H,1H3,(H,27,31)(H,28,32)(H,33,34).
What are the key properties of 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid?
6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid has a molecular weight of 681.22 g/mol, XLogP of 5.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-2-[3-[[2-(4-iodoanilino)-2-oxoacetyl]amino]phenyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).