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

C23H19IN4O5S — CID 118709499

IUPAC6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)CCC(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C23H19IN4O5S/c1-28-16-11-17(29)15(22(32)33)10-14(16)20(24)21(28)12-3-2-4-13(9-12)26-18(30)5-6-19(31)27-23-25-7-8-34-23/h2-4,7-11,29H,5-6H2,1H3,(H,26,30)(H,32,33)(H,25,27,31)
InChIKeyGSMRLYMTKDONLW-UHFFFAOYSA-N
MW590.40 g/mol
LogP4.67
Rot. Bonds7

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

6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 118709499) has the molecular formula C23H19IN4O5S and a molecular weight of 590.40 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid
PubChem CID118709499
Molecular FormulaC23H19IN4O5S
Molecular Weight590.40 g/mol
Exact Mass590.01
IUPAC Name6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)CCC(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C23H19IN4O5S/c1-28-16-11-17(29)15(22(32)33)10-14(16)20(24)21(28)12-3-2-4-13(9-12)26-18(30)5-6-19(31)27-23-25-7-8-34-23/h2-4,7-11,29H,5-6H2,1H3,(H,26,30)(H,32,33)(H,25,27,31)
InChIKeyGSMRLYMTKDONLW-UHFFFAOYSA-N
XLogP4.67
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.40
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid (CID 118709499) is 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3nccs3)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-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is GSMRLYMTKDONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN4O5S/c1-28-16-11-17(29)15(22(32)33)10-14(16)20(24)21(28)12-3-2-4-13(9-12)26-18(30)5-6-19(31)27-23-25-7-8-34-23/h2-4,7-11,29H,5-6H2,1H3,(H,26,30)(H,32,33)(H,25,27,31).
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 590.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-1-methyl-2-[3-[[4-oxo-4-(1,3-thiazol-2-ylamino)butanoyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 118709499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).