(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

C28H27N3O — CID 167835780

IUPAC(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
SMILESCCc1ccc(-n2c(C)cc(C(=O)/C(C#N)=C/c3c[nH]c4c(CC)cccc34)c2C)cc1
InChIInChI=1S/C28H27N3O/c1-5-20-10-12-24(13-11-20)31-18(3)14-26(19(31)4)28(32)22(16-29)15-23-17-30-27-21(6-2)8-7-9-25(23)27/h7-15,17,30H,5-6H2,1-4H3/b22-15+
InChIKeyQDDVJUAQQXTGSI-PXLXIMEGSA-N
MW421.54 g/mol
LogP6.49
Rot. Bonds6

About (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (PubChem CID 167835780) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
PubChem CID167835780
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
SMILESCCc1ccc(-n2c(C)cc(C(=O)/C(C#N)=C/c3c[nH]c4c(CC)cccc34)c2C)cc1
InChIInChI=1S/C28H27N3O/c1-5-20-10-12-24(13-11-20)31-18(3)14-26(19(31)4)28(32)22(16-29)15-23-17-30-27-21(6-2)8-7-9-25(23)27/h7-15,17,30H,5-6H2,1-4H3/b22-15+
InChIKeyQDDVJUAQQXTGSI-PXLXIMEGSA-N
XLogP6.49
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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
N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
CID 4811134
(E)-2-cyano-3-(7-ethyl-1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7927636
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(7-ethyl-1H-indol-3-yl)methanimine
CID 2550408
dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 4586375
ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane
CID 142803586
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 38865636
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile
CID 146205353
(E)-2-(7-ethyl-1H-indole-3-carbonyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-enenitrile
CID 38865544
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (CID 167835780) is (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is CCc1ccc(-n2c(C)cc(C(=O)/C(C#N)=C/c3c[nH]c4c(CC)cccc34)c2C)cc1.
What is the InChIKey of (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The InChIKey is QDDVJUAQQXTGSI-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H27N3O/c1-5-20-10-12-24(13-11-20)31-18(3)14-26(19(31)4)28(32)22(16-29)15-23-17-30-27-21(6-2)8-7-9-25(23)27/h7-15,17,30H,5-6H2,1-4H3/b22-15+.
What are the key properties of (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
(E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile has a molecular weight of 421.54 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-ethyl-1H-indol-3-yl)-2-[1-(4-ethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 167835780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).