methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate

C17H15IN2O3 — CID 121268787

IUPACmethyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(I)c(-c3cccc(N)c3)n(C)c2cc1O
InChIInChI=1S/C17H15IN2O3/c1-20-13-8-14(21)12(17(22)23-2)7-11(13)15(18)16(20)9-4-3-5-10(19)6-9/h3-8,21H,19H2,1-2H3
InChIKeyVTTOBPHJDIPAST-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.52
Rot. Bonds2

About methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate

methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate (PubChem CID 121268787) has the molecular formula C17H15IN2O3 and a molecular weight of 422.22 g/mol. Its IUPAC name is methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
PubChem CID121268787
Molecular FormulaC17H15IN2O3
Molecular Weight422.22 g/mol
Exact Mass422.01
IUPAC Namemethyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(I)c(-c3cccc(N)c3)n(C)c2cc1O
InChIInChI=1S/C17H15IN2O3/c1-20-13-8-14(21)12(17(22)23-2)7-11(13)15(18)16(20)9-4-3-5-10(19)6-9/h3-8,21H,19H2,1-2H3
InChIKeyVTTOBPHJDIPAST-UHFFFAOYSA-N
XLogP3.52
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The IUPAC name of methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate (CID 121268787) is methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The canonical SMILES for methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate is COC(=O)c1cc2c(I)c(-c3cccc(N)c3)n(C)c2cc1O.
What is the InChIKey of methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The InChIKey is VTTOBPHJDIPAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O3/c1-20-13-8-14(21)12(17(22)23-2)7-11(13)15(18)16(20)9-4-3-5-10(19)6-9/h3-8,21H,19H2,1-2H3.
What are the key properties of methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate has a molecular weight of 422.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate is sourced from PubChem (CID 121268787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).