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

C12H10FNO2 — CID 53391943

IUPACmethyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H10FNO2/c1-16-12(15)5-2-8-7-14-11-6-9(13)3-4-10(8)11/h2-7,14H,1H3/b5-2+
InChIKeyCKXVPLTXKONPSQ-GORDUTHDSA-N
MW219.21 g/mol
LogP2.49
Rot. Bonds2

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

methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate (PubChem CID 53391943) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate
PubChem CID53391943
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Namemethyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H10FNO2/c1-16-12(15)5-2-8-7-14-11-6-9(13)3-4-10(8)11/h2-7,14H,1H3/b5-2+
InChIKeyCKXVPLTXKONPSQ-GORDUTHDSA-N
XLogP2.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate (CID 53391943) is methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate is COC(=O)/C=C/c1c[nH]c2cc(F)ccc12.
What is the InChIKey of methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate?
The InChIKey is CKXVPLTXKONPSQ-GORDUTHDSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-16-12(15)5-2-8-7-14-11-6-9(13)3-4-10(8)11/h2-7,14H,1H3/b5-2+.
What are the key properties of methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate?
methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate has a molecular weight of 219.21 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 53391943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).