(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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Related Compounds

(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82502305
(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 98035169
7-fluoro-1,4-dimethyl-2-oxoquinoline-3-carbaldehyde
CID 84623265
(E)-3-(7-methoxy-1,4-dimethyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 84641860
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
CID 82421517
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]prop-2-enoic acid
CID 170872297
(E)-3-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82530341
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785

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).