(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid

C13H12FNO2 — CID 82495984

IUPAC(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)n(C)c2cc(F)ccc12
InChIInChI=1S/C13H12FNO2/c1-8-10-4-3-9(14)7-12(10)15(2)11(8)5-6-13(16)17/h3-7H,1-2H3,(H,16,17)/b6-5+
InChIKeyKYVPRNDEIVKNIB-AATRIKPKSA-N
MW233.24 g/mol
LogP2.72
Rot. Bonds2

About (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid

(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid (PubChem CID 82495984) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
PubChem CID82495984
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)n(C)c2cc(F)ccc12
InChIInChI=1S/C13H12FNO2/c1-8-10-4-3-9(14)7-12(10)15(2)11(8)5-6-13(16)17/h3-7H,1-2H3,(H,16,17)/b6-5+
InChIKeyKYVPRNDEIVKNIB-AATRIKPKSA-N
XLogP2.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.72
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 (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid (CID 82495984) is (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)n(C)c2cc(F)ccc12.
What is the InChIKey of (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The InChIKey is KYVPRNDEIVKNIB-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-8-10-4-3-9(14)7-12(10)15(2)11(8)5-6-13(16)17/h3-7H,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid?
(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid has a molecular weight of 233.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 82495984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).