(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile

C18H14N2 — CID 21374759

IUPAC(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H14N2/c1-13-6-8-14(9-7-13)15(11-19)10-16-12-20-18-5-3-2-4-17(16)18/h2-10,12,20H,1H3/b15-10-
InChIKeyUFFFDKVWEQSGSB-GDNBJRDFSA-N
MW258.32 g/mol
LogP4.54
Rot. Bonds2

About (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374759) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374759
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H14N2/c1-13-6-8-14(9-7-13)15(11-19)10-16-12-20-18-5-3-2-4-17(16)18/h2-10,12,20H,1H3/b15-10-
InChIKeyUFFFDKVWEQSGSB-GDNBJRDFSA-N
XLogP4.54
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile (CID 21374759) is (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is UFFFDKVWEQSGSB-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H14N2/c1-13-6-8-14(9-7-13)15(11-19)10-16-12-20-18-5-3-2-4-17(16)18/h2-10,12,20H,1H3/b15-10-.
What are the key properties of (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 258.32 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).