2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid

C12H12FNO2 — CID 79725695

IUPAC2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid
SMILESCN1CCc2cc(C=C(F)C(=O)O)ccc21
InChIInChI=1S/C12H12FNO2/c1-14-5-4-9-6-8(2-3-11(9)14)7-10(13)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyRRBMYUBZZDICED-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.07
Rot. Bonds2

About 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid

2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid (PubChem CID 79725695) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid
PubChem CID79725695
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid
SMILESCN1CCc2cc(C=C(F)C(=O)O)ccc21
InChIInChI=1S/C12H12FNO2/c1-14-5-4-9-6-8(2-3-11(9)14)7-10(13)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyRRBMYUBZZDICED-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid (CID 79725695) is 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid is CN1CCc2cc(C=C(F)C(=O)O)ccc21.
What is the InChIKey of 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid?
The InChIKey is RRBMYUBZZDICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-14-5-4-9-6-8(2-3-11(9)14)7-10(13)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid?
2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 79725695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).