ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate

C18H17FINO3 — CID 59865175

IUPACethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(I)cc2F)[nH]c2c1CCCC2=O
InChIInChI=1S/C18H17FINO3/c1-2-24-18(23)16-12-4-3-5-15(22)17(12)21-14(16)8-10-6-7-11(20)9-13(10)19/h6-7,9,21H,2-5,8H2,1H3
InChIKeyALBBAAASZKKVJU-UHFFFAOYSA-N
MW441.24 g/mol
LogP4.04
Rot. Bonds4

About ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate

ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate (PubChem CID 59865175) has the molecular formula C18H17FINO3 and a molecular weight of 441.24 g/mol. Its IUPAC name is ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate
PubChem CID59865175
Molecular FormulaC18H17FINO3
Molecular Weight441.24 g/mol
Exact Mass441.02
IUPAC Nameethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(I)cc2F)[nH]c2c1CCCC2=O
InChIInChI=1S/C18H17FINO3/c1-2-24-18(23)16-12-4-3-5-15(22)17(12)21-14(16)8-10-6-7-11(20)9-13(10)19/h6-7,9,21H,2-5,8H2,1H3
InChIKeyALBBAAASZKKVJU-UHFFFAOYSA-N
XLogP4.04
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2-fluoro-4-iodoanilino)-3-methyl-4-oxo-5H-furo[3,2-c]pyridine-7-carboxylate
CID 141423481
ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 138973630
ethyl 7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 170361396
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 147439705
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 11065651
N-butyl-2-methyl-7-oxo-1,4,5,6-tetrahydroindole-3-carboxamide
CID 143687092
ethyl 3-hydroxy-6-iodo-2-oxo-1H-quinoline-4-carboxylate
CID 86731085
ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
CID 171867124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate?
The IUPAC name of ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate (CID 59865175) is ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(I)cc2F)[nH]c2c1CCCC2=O.
What is the InChIKey of ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate?
The InChIKey is ALBBAAASZKKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FINO3/c1-2-24-18(23)16-12-4-3-5-15(22)17(12)21-14(16)8-10-6-7-11(20)9-13(10)19/h6-7,9,21H,2-5,8H2,1H3.
What are the key properties of ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate?
ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate has a molecular weight of 441.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-1,4,5,6-tetrahydroindole-3-carboxylate is sourced from PubChem (CID 59865175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).