3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile

C17H12N2 — CID 72573307

IUPAC3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile
SMILESN#CC=C(c1ccccc1)c1cccc2[nH]ccc12
InChIInChI=1S/C17H12N2/c18-11-9-14(13-5-2-1-3-6-13)15-7-4-8-17-16(15)10-12-19-17/h1-10,12,19H
InChIKeyMRWUZVYGPZXMJI-UHFFFAOYSA-N
MW244.30 g/mol
LogP4.12
Rot. Bonds2

About 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile

3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile (PubChem CID 72573307) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile
PubChem CID72573307
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile
SMILESN#CC=C(c1ccccc1)c1cccc2[nH]ccc12
InChIInChI=1S/C17H12N2/c18-11-9-14(13-5-2-1-3-6-13)15-7-4-8-17-16(15)10-12-19-17/h1-10,12,19H
InChIKeyMRWUZVYGPZXMJI-UHFFFAOYSA-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 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile (CID 72573307) is 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile is N#CC=C(c1ccccc1)c1cccc2[nH]ccc12.
What is the InChIKey of 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile?
The InChIKey is MRWUZVYGPZXMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2/c18-11-9-14(13-5-2-1-3-6-13)15-7-4-8-17-16(15)10-12-19-17/h1-10,12,19H.
What are the key properties of 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile?
3-(1H-indol-4-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 3-(1H-indol-4-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 72573307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).