2-(1H-indol-3-ylmethyl)prop-2-enenitrile

C12H10N2 — CID 101351903

IUPAC2-(1H-indol-3-ylmethyl)prop-2-enenitrile
SMILESC=C(C#N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H10N2/c1-9(7-13)6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,1,6H2
InChIKeyXCRZZSVAQNOVEA-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.79
Rot. Bonds2

About 2-(1H-indol-3-ylmethyl)prop-2-enenitrile

2-(1H-indol-3-ylmethyl)prop-2-enenitrile (PubChem CID 101351903) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)prop-2-enenitrile
PubChem CID101351903
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-(1H-indol-3-ylmethyl)prop-2-enenitrile
SMILESC=C(C#N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H10N2/c1-9(7-13)6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,1,6H2
InChIKeyXCRZZSVAQNOVEA-UHFFFAOYSA-N
XLogP2.79
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.79
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

2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
2-(1H-indol-3-yl)ethyl-methylcyanamide
CID 117029366
1H-indol-3-ylmethylcyanamide
CID 145401688
1-(1H-indol-3-yl)but-3-yn-2-one
CID 175799304
CID 87710053
CID 87710053
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
CID 135044640
CID 135044640
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
3-(2-tert-butylsulfonylprop-2-enyl)-1H-indole
CID 13416238
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-indol-3-ylmethyl)prop-2-enenitrile (CID 101351903) is 2-(1H-indol-3-ylmethyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)prop-2-enenitrile is C=C(C#N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)prop-2-enenitrile?
The InChIKey is XCRZZSVAQNOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-9(7-13)6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,1,6H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)prop-2-enenitrile?
2-(1H-indol-3-ylmethyl)prop-2-enenitrile has a molecular weight of 182.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)prop-2-enenitrile is sourced from PubChem (CID 101351903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).