methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate

C17H13FINO3 — CID 70982187

IUPACmethyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(I)c(-c3ccc(F)cc3)n(C)c2cc1O
InChIInChI=1S/C17H13FINO3/c1-20-13-8-14(21)12(17(22)23-2)7-11(13)15(19)16(20)9-3-5-10(18)6-4-9/h3-8,21H,1-2H3
InChIKeyHHCOQSBNNOFQKI-UHFFFAOYSA-N
MW425.20 g/mol
LogP4.08
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate

methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate (PubChem CID 70982187) has the molecular formula C17H13FINO3 and a molecular weight of 425.20 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
PubChem CID70982187
Molecular FormulaC17H13FINO3
Molecular Weight425.20 g/mol
Exact Mass424.99
IUPAC Namemethyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(I)c(-c3ccc(F)cc3)n(C)c2cc1O
InChIInChI=1S/C17H13FINO3/c1-20-13-8-14(21)12(17(22)23-2)7-11(13)15(19)16(20)9-3-5-10(18)6-4-9/h3-8,21H,1-2H3
InChIKeyHHCOQSBNNOFQKI-UHFFFAOYSA-N
XLogP4.08
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate (CID 70982187) is methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate is COC(=O)c1cc2c(I)c(-c3ccc(F)cc3)n(C)c2cc1O.
What is the InChIKey of methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The InChIKey is HHCOQSBNNOFQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FINO3/c1-20-13-8-14(21)12(17(22)23-2)7-11(13)15(19)16(20)9-3-5-10(18)6-4-9/h3-8,21H,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate has a molecular weight of 425.20 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate is sourced from PubChem (CID 70982187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).