N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide

C21H19N3O — CID 4811134

IUPACN-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
SMILESCCc1cccc2c(C=C(C#N)C(=O)NCc3ccccc3)c[nH]c12
InChIInChI=1S/C21H19N3O/c1-2-16-9-6-10-19-18(14-23-20(16)19)11-17(12-22)21(25)24-13-15-7-4-3-5-8-15/h3-11,14,23H,2,13H2,1H3,(H,24,25)
InChIKeyNAVLEMIRMWCYMM-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.95
Rot. Bonds5

About N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide

N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide (PubChem CID 4811134) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
PubChem CID4811134
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC NameN-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
SMILESCCc1cccc2c(C=C(C#N)C(=O)NCc3ccccc3)c[nH]c12
InChIInChI=1S/C21H19N3O/c1-2-16-9-6-10-19-18(14-23-20(16)19)11-17(12-22)21(25)24-13-15-7-4-3-5-8-15/h3-11,14,23H,2,13H2,1H3,(H,24,25)
InChIKeyNAVLEMIRMWCYMM-UHFFFAOYSA-N
XLogP3.95
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
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

2-cyano-3-(7-ethyl-1H-indol-3-yl)-N-methylprop-2-enamide
CID 78608845
(E)-2-cyano-3-(7-ethyl-1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7927636
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
(Z)-N-benzyl-2-cyano-3-(7-methyl-2-phenyl-1H-indol-3-yl)prop-2-enamide
CID 126003073
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 167835780
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6140309

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide (CID 4811134) is N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide is CCc1cccc2c(C=C(C#N)C(=O)NCc3ccccc3)c[nH]c12.
What is the InChIKey of N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
The InChIKey is NAVLEMIRMWCYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-2-16-9-6-10-19-18(14-23-20(16)19)11-17(12-22)21(25)24-13-15-7-4-3-5-8-15/h3-11,14,23H,2,13H2,1H3,(H,24,25).
What are the key properties of N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 4811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).