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

C12H8N2O — CID 169484117

IUPAC3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc2c(C=O)c[nH]c2c1
InChIInChI=1S/C12H8N2O/c13-5-1-2-9-3-4-11-10(8-15)7-14-12(11)6-9/h1-4,6-8,14H
InChIKeyFODMIQQAJVOCEU-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.52
Rot. Bonds2

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

3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile (PubChem CID 169484117) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile
PubChem CID169484117
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc2c(C=O)c[nH]c2c1
InChIInChI=1S/C12H8N2O/c13-5-1-2-9-3-4-11-10(8-15)7-14-12(11)6-9/h1-4,6-8,14H
InChIKeyFODMIQQAJVOCEU-UHFFFAOYSA-N
XLogP2.52
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
CID 86162706
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
(E)-3-(1H-indol-6-yl)prop-2-enenitrile
CID 131245943
3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
CID 131602880
3-(2-oxo-1H-pyridin-4-yl)prop-2-enenitrile
CID 70089991
3-bromo-1H-indole-6-carbaldehyde
CID 74787786
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 170802120
6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
CID 157347826
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
3-(2-fluoro-5-formylphenyl)prop-2-enenitrile
CID 169483367
(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 19870590
4-(3-formyl-1H-indol-6-yl)but-3-ynamide
CID 170473819

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile (CID 169484117) is 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile is N#CC=Cc1ccc2c(C=O)c[nH]c2c1.
What is the InChIKey of 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile?
The InChIKey is FODMIQQAJVOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O/c13-5-1-2-9-3-4-11-10(8-15)7-14-12(11)6-9/h1-4,6-8,14H.
What are the key properties of 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile?
3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile has a molecular weight of 196.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile is sourced from PubChem (CID 169484117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).