6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid

C32H26IN3O6 — CID 118709491

IUPAC6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C32H26IN3O6/c1-36-26-18-27(37)25(32(40)41)17-24(26)30(33)31(36)19-6-5-7-21(16-19)35-29(39)15-14-28(38)34-20-10-12-23(13-11-20)42-22-8-3-2-4-9-22/h2-13,16-18,37H,14-15H2,1H3,(H,34,38)(H,35,39)(H,40,41)
InChIKeyAGSICTIJMBRYGB-UHFFFAOYSA-N
MW675.48 g/mol
LogP7.00
Rot. Bonds9

About 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid

6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 118709491) has the molecular formula C32H26IN3O6 and a molecular weight of 675.48 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid
PubChem CID118709491
Molecular FormulaC32H26IN3O6
Molecular Weight675.48 g/mol
Exact Mass675.09
IUPAC Name6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C32H26IN3O6/c1-36-26-18-27(37)25(32(40)41)17-24(26)30(33)31(36)19-6-5-7-21(16-19)35-29(39)15-14-28(38)34-20-10-12-23(13-11-20)42-22-8-3-2-4-9-22/h2-13,16-18,37H,14-15H2,1H3,(H,34,38)(H,35,39)(H,40,41)
InChIKeyAGSICTIJMBRYGB-UHFFFAOYSA-N
XLogP7.00
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.48
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid (CID 118709491) is 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is AGSICTIJMBRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26IN3O6/c1-36-26-18-27(37)25(32(40)41)17-24(26)30(33)31(36)19-6-5-7-21(16-19)35-29(39)15-14-28(38)34-20-10-12-23(13-11-20)42-22-8-3-2-4-9-22/h2-13,16-18,37H,14-15H2,1H3,(H,34,38)(H,35,39)(H,40,41).
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 675.48 g/mol, XLogP of 7.00, 9 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-[[4-oxo-4-(4-phenoxyanilino)butanoyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 118709491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).