(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C22H19N5 — CID 78820194

IUPAC(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1cc(/C=C(/C#N)C(N)=C(C#N)C#N)c(C)n1-c1ccc2c(c1)CCC2
InChIInChI=1S/C22H19N5/c1-14-8-18(9-19(11-23)22(26)20(12-24)13-25)15(2)27(14)21-7-6-16-4-3-5-17(16)10-21/h6-10H,3-5,26H2,1-2H3/b19-9-
InChIKeyJEFAOWFSHHJMDU-OCKHKDLRSA-N
MW353.43 g/mol
LogP3.75
Rot. Bonds3

About (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile

(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 78820194) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID78820194
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1cc(/C=C(/C#N)C(N)=C(C#N)C#N)c(C)n1-c1ccc2c(c1)CCC2
InChIInChI=1S/C22H19N5/c1-14-8-18(9-19(11-23)22(26)20(12-24)13-25)15(2)27(14)21-7-6-16-4-3-5-17(16)10-21/h6-10H,3-5,26H2,1-2H3/b19-9-
InChIKeyJEFAOWFSHHJMDU-OCKHKDLRSA-N
XLogP3.75
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 71902492
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 78777673
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(2-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153

Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 78820194) is (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile is Cc1cc(/C=C(/C#N)C(N)=C(C#N)C#N)c(C)n1-c1ccc2c(c1)CCC2.
What is the InChIKey of (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is JEFAOWFSHHJMDU-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H19N5/c1-14-8-18(9-19(11-23)22(26)20(12-24)13-25)15(2)27(14)21-7-6-16-4-3-5-17(16)10-21/h6-10H,3-5,26H2,1-2H3/b19-9-.
What are the key properties of (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 353.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 78820194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).