(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid

C12H7FN2O2 — CID 68634468

IUPAC(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
SMILESN#Cc1cc2[nH]cc(/C=C/C(=O)O)c2cc1F
InChIInChI=1S/C12H7FN2O2/c13-10-4-9-7(1-2-12(16)17)6-15-11(9)3-8(10)5-14/h1-4,6,15H,(H,16,17)/b2-1+
InChIKeyHXSPWJAAXFCEEL-OWOJBTEDSA-N
MW230.20 g/mol
LogP2.28
Rot. Bonds2

About (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid

(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 68634468) has the molecular formula C12H7FN2O2 and a molecular weight of 230.20 g/mol. Its IUPAC name is (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
PubChem CID68634468
Molecular FormulaC12H7FN2O2
Molecular Weight230.20 g/mol
Exact Mass230.05
IUPAC Name(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
SMILESN#Cc1cc2[nH]cc(/C=C/C(=O)O)c2cc1F
InChIInChI=1S/C12H7FN2O2/c13-10-4-9-7(1-2-12(16)17)6-15-11(9)3-8(10)5-14/h1-4,6,15H,(H,16,17)/b2-1+
InChIKeyHXSPWJAAXFCEEL-OWOJBTEDSA-N
XLogP2.28
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 67094393
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
CID 172653201
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid (CID 68634468) is (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid is N#Cc1cc2[nH]cc(/C=C/C(=O)O)c2cc1F.
What is the InChIKey of (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is HXSPWJAAXFCEEL-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H7FN2O2/c13-10-4-9-7(1-2-12(16)17)6-15-11(9)3-8(10)5-14/h1-4,6,15H,(H,16,17)/b2-1+.
What are the key properties of (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 230.20 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 68634468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).