methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate

C13H10FNO3 — CID 177389655

IUPACmethyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc2[nH]cc(C=O)c12
InChIInChI=1S/C13H10FNO3/c1-18-12(17)3-2-8-4-10(14)5-11-13(8)9(7-16)6-15-11/h2-7,15H,1H3/b3-2+
InChIKeyAYGBCIYKKDHCOP-NSCUHMNNSA-N
MW247.23 g/mol
LogP2.31
Rot. Bonds3

About methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate

methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate (PubChem CID 177389655) has the molecular formula C13H10FNO3 and a molecular weight of 247.23 g/mol. Its IUPAC name is methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate
PubChem CID177389655
Molecular FormulaC13H10FNO3
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Namemethyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc2[nH]cc(C=O)c12
InChIInChI=1S/C13H10FNO3/c1-18-12(17)3-2-8-4-10(14)5-11-13(8)9(7-16)6-15-11/h2-7,15H,1H3/b3-2+
InChIKeyAYGBCIYKKDHCOP-NSCUHMNNSA-N
XLogP2.31
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
CID 86162706
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 6-bromo-3-formyl-1H-indole-4-carboxylate
CID 91933768
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate (CID 177389655) is methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate is COC(=O)/C=C/c1cc(F)cc2[nH]cc(C=O)c12.
What is the InChIKey of methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate?
The InChIKey is AYGBCIYKKDHCOP-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-18-12(17)3-2-8-4-10(14)5-11-13(8)9(7-16)6-15-11/h2-7,15H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate?
methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate has a molecular weight of 247.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate is sourced from PubChem (CID 177389655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).