2-(1H-indol-5-ylmethylidene)propanedinitrile

C12H7N3 — CID 5328751

IUPAC2-(1H-indol-5-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H7N3/c13-7-10(8-14)5-9-1-2-12-11(6-9)3-4-15-12/h1-6,15H
InChIKeyWXKRFPWLMFBHAV-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.60
Rot. Bonds1

About 2-(1H-indol-5-ylmethylidene)propanedinitrile

2-(1H-indol-5-ylmethylidene)propanedinitrile (PubChem CID 5328751) has the molecular formula C12H7N3 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-(1H-indol-5-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1H-indol-5-ylmethylidene)propanedinitrile
PubChem CID5328751
Molecular FormulaC12H7N3
Molecular Weight193.21 g/mol
Exact Mass193.06
IUPAC Name2-(1H-indol-5-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H7N3/c13-7-10(8-14)5-9-1-2-12-11(6-9)3-4-15-12/h1-6,15H
InChIKeyWXKRFPWLMFBHAV-UHFFFAOYSA-N
XLogP2.60
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
CID 119093630
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 50989480
5-[(Z)-2-chloroethenyl]-1H-indole
CID 145444556
2-(1-benzotellurophen-5-ylmethylidene)propanedinitrile
CID 87575918
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
1-[(E)-2-(1H-indol-5-yl)ethenyl]cyclopentan-1-ol
CID 67724432
5-[(E)-2-(4-iodophenyl)ethenyl]-1H-indole
CID 135043581
5-(2-pyridin-4-ylethenyl)-1H-indole
CID 54050993
(E)-3-(1H-indol-5-yl)prop-2-en-1-amine
CID 117276942
2-(1-benzotellurophen-6-ylmethylidene)propanedinitrile
CID 87575792
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid
CID 68571272

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(1H-indol-5-ylmethylidene)propanedinitrile (CID 5328751) is 2-(1H-indol-5-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(1H-indol-5-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(1H-indol-5-ylmethylidene)propanedinitrile is N#CC(C#N)=Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 2-(1H-indol-5-ylmethylidene)propanedinitrile?
The InChIKey is WXKRFPWLMFBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3/c13-7-10(8-14)5-9-1-2-12-11(6-9)3-4-15-12/h1-6,15H.
What are the key properties of 2-(1H-indol-5-ylmethylidene)propanedinitrile?
2-(1H-indol-5-ylmethylidene)propanedinitrile has a molecular weight of 193.21 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-ylmethylidene)propanedinitrile is sourced from PubChem (CID 5328751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).