3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile

C19H16N2 — CID 2991587

IUPAC3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(C(C#N)=Cc2cn(C)c3ccccc23)c1
InChIInChI=1S/C19H16N2/c1-14-6-5-7-15(10-14)16(12-20)11-17-13-21(2)19-9-4-3-8-18(17)19/h3-11,13H,1-2H3
InChIKeyQLPYPYOKPGOCMH-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.55
Rot. Bonds2

About 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile

3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile (PubChem CID 2991587) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
PubChem CID2991587
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(C(C#N)=Cc2cn(C)c3ccccc23)c1
InChIInChI=1S/C19H16N2/c1-14-6-5-7-15(10-14)16(12-20)11-17-13-21(2)19-9-4-3-8-18(17)19/h3-11,13H,1-2H3
InChIKeyQLPYPYOKPGOCMH-UHFFFAOYSA-N
XLogP4.55
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
(Z)-2-(3-methylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 11694153
(Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536012
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501
(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396686
(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
CID 26967915
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
CID 58652160
CID 58652160
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 1366456
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile (CID 2991587) is 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile is Cc1cccc(C(C#N)=Cc2cn(C)c3ccccc23)c1.
What is the InChIKey of 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is QLPYPYOKPGOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2/c1-14-6-5-7-15(10-14)16(12-20)11-17-13-21(2)19-9-4-3-8-18(17)19/h3-11,13H,1-2H3.
What are the key properties of 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile?
3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 272.35 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2991587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).