(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide

C20H17N3O — CID 5329273

IUPAC(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C20H17N3O/c1-14(16-5-3-2-4-6-16)23-20(24)18(13-21)12-15-7-8-19-17(11-15)9-10-22-19/h2-12,14,22H,1H3,(H,23,24)/b18-12+
InChIKeyYAKSTXXJGSXXCJ-LDADJPATSA-N
MW315.38 g/mol
LogP3.95
Rot. Bonds4

About (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide

(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 5329273) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide
PubChem CID5329273
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C20H17N3O/c1-14(16-5-3-2-4-6-16)23-20(24)18(13-21)12-15-7-8-19-17(11-15)9-10-22-19/h2-12,14,22H,1H3,(H,23,24)/b18-12+
InChIKeyYAKSTXXJGSXXCJ-LDADJPATSA-N
XLogP3.95
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(+)-Lysergic acid diethylamide
CID 5761
Lysergic acid amide
CID 442072
Indoramin
CID 33625
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide
CID 638252
Indole-5-carboxamide
CID 14973220
N-Acetyltryptamine
CID 70547
Indoramin hydrochloride
CID 38102
Tryptamide
CID 65768
5-Methyltryptamine
CID 15760
alpha-Methyl-1H-indole-5-ethanamine
CID 55253543
Luzindole
CID 122162
Indole-5-carbonitrile
CID 27513

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide (CID 5329273) is (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is YAKSTXXJGSXXCJ-LDADJPATSA-N. The full InChI is InChI=1S/C20H17N3O/c1-14(16-5-3-2-4-6-16)23-20(24)18(13-21)12-15-7-8-19-17(11-15)9-10-22-19/h2-12,14,22H,1H3,(H,23,24)/b18-12+.
What are the key properties of (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 315.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 5329273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).