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

C18H13IN2O6 — CID 141416230

IUPAC2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(C(=O)NC(=O)O)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C18H13IN2O6/c1-21-12-7-13(22)11(17(24)25)6-10(12)14(19)15(21)8-3-2-4-9(5-8)16(23)20-18(26)27/h2-7,22H,1H3,(H,20,23)(H,24,25)(H,26,27)
InChIKeyOEQTVCHKAZYHRJ-UHFFFAOYSA-N
MW480.21 g/mol
LogP3.26
Rot. Bonds3

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

2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 141416230) has the molecular formula C18H13IN2O6 and a molecular weight of 480.21 g/mol. Its IUPAC name is 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
PubChem CID141416230
Molecular FormulaC18H13IN2O6
Molecular Weight480.21 g/mol
Exact Mass479.98
IUPAC Name2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(C(=O)NC(=O)O)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C18H13IN2O6/c1-21-12-7-13(22)11(17(24)25)6-10(12)14(19)15(21)8-3-2-4-9(5-8)16(23)20-18(26)27/h2-7,22H,1H3,(H,20,23)(H,24,25)(H,26,27)
InChIKeyOEQTVCHKAZYHRJ-UHFFFAOYSA-N
XLogP3.26
TPSA128.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.21
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 141416230) is 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(C(=O)NC(=O)O)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is OEQTVCHKAZYHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN2O6/c1-21-12-7-13(22)11(17(24)25)6-10(12)14(19)15(21)8-3-2-4-9(5-8)16(23)20-18(26)27/h2-7,22H,1H3,(H,20,23)(H,24,25)(H,26,27).
What are the key properties of 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 480.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 141416230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).