(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C16H15N3O — CID 71250195

IUPAC(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2cc[nH]c2c1)C(=O)N1CCCC1
InChIInChI=1S/C16H15N3O/c17-11-14(16(20)19-7-1-2-8-19)9-12-3-4-13-5-6-18-15(13)10-12/h3-6,9-10,18H,1-2,7-8H2/b14-9+
InChIKeyBFJUGEPVNRXCQY-NTEUORMPSA-N
MW265.32 g/mol
LogP2.70
Rot. Bonds2

About (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 71250195) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID71250195
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2cc[nH]c2c1)C(=O)N1CCCC1
InChIInChI=1S/C16H15N3O/c17-11-14(16(20)19-7-1-2-8-19)9-12-3-4-13-5-6-18-15(13)10-12/h3-6,9-10,18H,1-2,7-8H2/b14-9+
InChIKeyBFJUGEPVNRXCQY-NTEUORMPSA-N
XLogP2.70
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 123942612
1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 158890899
(E)-3-(6-methyl-2-pyridinyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375367
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 71250195) is (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc2cc[nH]c2c1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is BFJUGEPVNRXCQY-NTEUORMPSA-N. The full InChI is InChI=1S/C16H15N3O/c17-11-14(16(20)19-7-1-2-8-19)9-12-3-4-13-5-6-18-15(13)10-12/h3-6,9-10,18H,1-2,7-8H2/b14-9+.
What are the key properties of (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 265.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 71250195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).