(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide

C21H22N4O — CID 126385982

IUPAC(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
SMILESCCn1c(C)c(/C=C(\C#N)C(=O)Nn2c(C)ccc2C)c2ccccc21
InChIInChI=1S/C21H22N4O/c1-5-24-16(4)19(18-8-6-7-9-20(18)24)12-17(13-22)21(26)23-25-14(2)10-11-15(25)3/h6-12H,5H2,1-4H3,(H,23,26)/b17-12+
InChIKeyUALGGBICMGFYFP-SFQUDFHCSA-N
MW346.43 g/mol
LogP4.07
Rot. Bonds4

About (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide

(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide (PubChem CID 126385982) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
PubChem CID126385982
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
SMILESCCn1c(C)c(/C=C(\C#N)C(=O)Nn2c(C)ccc2C)c2ccccc21
InChIInChI=1S/C21H22N4O/c1-5-24-16(4)19(18-8-6-7-9-20(18)24)12-17(13-22)21(26)23-25-14(2)10-11-15(25)3/h6-12H,5H2,1-4H3,(H,23,26)/b17-12+
InChIKeyUALGGBICMGFYFP-SFQUDFHCSA-N
XLogP4.07
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-propan-2-ylprop-2-enamide
CID 798433
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 1355463
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
CID 68895529
4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
CID 967502
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 7084373
(Z)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-naphthalen-2-ylprop-2-enamide
CID 21209389
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19630538
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide
CID 71546653

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide (CID 126385982) is (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide is CCn1c(C)c(/C=C(\C#N)C(=O)Nn2c(C)ccc2C)c2ccccc21.
What is the InChIKey of (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide?
The InChIKey is UALGGBICMGFYFP-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22N4O/c1-5-24-16(4)19(18-8-6-7-9-20(18)24)12-17(13-22)21(26)23-25-14(2)10-11-15(25)3/h6-12H,5H2,1-4H3,(H,23,26)/b17-12+.
What are the key properties of (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide?
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 126385982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).