(E)-3-(1H-indol-6-yl)prop-2-enenitrile

C11H8N2 — CID 131245943

IUPAC(E)-3-(1H-indol-6-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C11H8N2/c12-6-1-2-9-3-4-10-5-7-13-11(10)8-9/h1-5,7-8,13H/b2-1+
InChIKeyAFHZVIRGBLFEIN-OWOJBTEDSA-N
MW168.20 g/mol
LogP2.70
Rot. Bonds1

About (E)-3-(1H-indol-6-yl)prop-2-enenitrile

(E)-3-(1H-indol-6-yl)prop-2-enenitrile (PubChem CID 131245943) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (E)-3-(1H-indol-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-6-yl)prop-2-enenitrile
PubChem CID131245943
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name(E)-3-(1H-indol-6-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C11H8N2/c12-6-1-2-9-3-4-10-5-7-13-11(10)8-9/h1-5,7-8,13H/b2-1+
InChIKeyAFHZVIRGBLFEIN-OWOJBTEDSA-N
XLogP2.70
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-6-yl)prop-2-en-1-amine
CID 169463691
3-(2-oxo-1H-pyridin-4-yl)prop-2-enenitrile
CID 70089991
4-(1H-indol-6-yl)but-3-en-1-ol
CID 170476703
6-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-1H-indole
CID 25050334
(E)-4-(1H-indol-6-yl)-N-methylbut-3-en-1-amine
CID 18388284
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
1H-indole-6-carbaldehyde;methoxymethane
CID 142993125
6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 175224614
5-[(Z)-2-chloroethenyl]-1H-indole
CID 145444556
3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 71379855
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 71250195
3-(2-chloroquinolin-6-yl)prop-2-enenitrile
CID 169484090

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-6-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-6-yl)prop-2-enenitrile (CID 131245943) is (E)-3-(1H-indol-6-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-6-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-6-yl)prop-2-enenitrile is N#C/C=C/c1ccc2cc[nH]c2c1.
What is the InChIKey of (E)-3-(1H-indol-6-yl)prop-2-enenitrile?
The InChIKey is AFHZVIRGBLFEIN-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H8N2/c12-6-1-2-9-3-4-10-5-7-13-11(10)8-9/h1-5,7-8,13H/b2-1+.
What are the key properties of (E)-3-(1H-indol-6-yl)prop-2-enenitrile?
(E)-3-(1H-indol-6-yl)prop-2-enenitrile has a molecular weight of 168.20 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-6-yl)prop-2-enenitrile is sourced from PubChem (CID 131245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).