(E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide

C18H19N3O — CID 11022736

IUPAC(E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide
SMILESC/C=C/C(=O)N(C)CC/C=C(\C#N)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H19N3O/c1-3-7-18(22)21(2)11-6-9-15(13-19)17-12-14-8-4-5-10-16(14)20-17/h3-5,7-10,12,20H,6,11H2,1-2H3/b7-3+,15-9+
InChIKeyNHXGWWDOJIMBGI-UVDQGBRZSA-N
MW293.37 g/mol
LogP3.50
Rot. Bonds5

About (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide

(E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide (PubChem CID 11022736) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide
PubChem CID11022736
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide
SMILESC/C=C/C(=O)N(C)CC/C=C(\C#N)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H19N3O/c1-3-7-18(22)21(2)11-6-9-15(13-19)17-12-14-8-4-5-10-16(14)20-17/h3-5,7-10,12,20H,6,11H2,1-2H3/b7-3+,15-9+
InChIKeyNHXGWWDOJIMBGI-UVDQGBRZSA-N
XLogP3.50
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.50
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

2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-indole
CID 155367147
N-ethyl-N-methyl-1H-indole-2-carboxamide
CID 43421002
N-(cyanomethyl)-1H-indole-2-carboxamide
CID 61260784
(Z)-3-(2-chlorophenyl)-2-(1H-indol-2-yl)prop-2-enenitrile
CID 155927974
(Z)-3-(4-bromophenyl)-2-(1H-indol-2-yl)prop-2-enenitrile
CID 155927977
(2Z,4Z)-3-(1H-indol-2-yl)hexa-2,4-dien-2-amine
CID 167244091
N-(2,2-difluoroethyl)-N-methyl-1H-indole-2-carboxamide
CID 115611586
(Z)-3-(furan-2-yl)-2-(1H-indol-2-yl)prop-2-enenitrile
CID 164576071
N-[(E)-pent-3-enyl]-1H-indole-2-carboxamide
CID 115627991
ethane;1H-indole-2-carboxylic acid
CID 91052830
N-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 43420535
N-[(1R)-1-cyanoethyl]-1H-indole-2-carboxamide
CID 95253875

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide (CID 11022736) is (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide is C/C=C/C(=O)N(C)CC/C=C(\C#N)c1cc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide?
The InChIKey is NHXGWWDOJIMBGI-UVDQGBRZSA-N. The full InChI is InChI=1S/C18H19N3O/c1-3-7-18(22)21(2)11-6-9-15(13-19)17-12-14-8-4-5-10-16(14)20-17/h3-5,7-10,12,20H,6,11H2,1-2H3/b7-3+,15-9+.
What are the key properties of (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide?
(E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide has a molecular weight of 293.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-4-cyano-4-(1H-indol-2-yl)but-3-enyl]-N-methylbut-2-enamide is sourced from PubChem (CID 11022736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).