(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile

C17H12N2 — CID 124651212

IUPAC(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C=C(\c1ccccc1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H12N2/c18-10-8-16(13-4-2-1-3-5-13)14-6-7-17-15(12-14)9-11-19-17/h1-9,11-12,19H/b16-8+
InChIKeyMKEQCMBNJJFPGM-LZYBPNLTSA-N
MW244.30 g/mol
LogP4.12
Rot. Bonds2

About (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile

(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile (PubChem CID 124651212) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile
PubChem CID124651212
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C=C(\c1ccccc1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H12N2/c18-10-8-16(13-4-2-1-3-5-13)14-6-7-17-15(12-14)9-11-19-17/h1-9,11-12,19H/b16-8+
InChIKeyMKEQCMBNJJFPGM-LZYBPNLTSA-N
XLogP4.12
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 54.12
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-5-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile (CID 124651212) is (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile is N#C/C=C(\c1ccccc1)c1ccc2[nH]ccc2c1.
What is the InChIKey of (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile?
The InChIKey is MKEQCMBNJJFPGM-LZYBPNLTSA-N. The full InChI is InChI=1S/C17H12N2/c18-10-8-16(13-4-2-1-3-5-13)14-6-7-17-15(12-14)9-11-19-17/h1-9,11-12,19H/b16-8+.
What are the key properties of (E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile?
(E)-3-(1H-indol-5-yl)-3-phenylprop-2-enenitrile has a molecular weight of 244.30 g/mol, XLogP of 4.12, 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-5-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 124651212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).