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

C12H8N2O2 — CID 69013043

IUPAC(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
SMILESN#Cc1ccc2c(/C=C/C(=O)O)c[nH]c2c1
InChIInChI=1S/C12H8N2O2/c13-6-8-1-3-10-9(2-4-12(15)16)7-14-11(10)5-8/h1-5,7,14H,(H,15,16)/b4-2+
InChIKeyCZSOMQNGNOWRGK-DUXPYHPUSA-N
MW212.21 g/mol
LogP2.14
Rot. Bonds2

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

(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 69013043) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
PubChem CID69013043
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
SMILESN#Cc1ccc2c(/C=C/C(=O)O)c[nH]c2c1
InChIInChI=1S/C12H8N2O2/c13-6-8-1-3-10-9(2-4-12(15)16)7-14-11(10)5-8/h1-5,7,14H,(H,15,16)/b4-2+
InChIKeyCZSOMQNGNOWRGK-DUXPYHPUSA-N
XLogP2.14
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid
CID 68754325
(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 68634468
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
3-methanimidoyl-1H-indole-6-carbonitrile
CID 144683042
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
(Z)-3-(6-methyl-1H-indol-3-yl)prop-2-enamide
CID 170876576
3-nitroso-1H-indole-6-carbonitrile
CID 118241553
[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel
CID 154649169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid (CID 69013043) is (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid is N#Cc1ccc2c(/C=C/C(=O)O)c[nH]c2c1.
What is the InChIKey of (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is CZSOMQNGNOWRGK-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-6-8-1-3-10-9(2-4-12(15)16)7-14-11(10)5-8/h1-5,7,14H,(H,15,16)/b4-2+.
What are the key properties of (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 212.21 g/mol, XLogP of 2.14, 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-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 69013043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).