(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile

C21H14N4O — CID 9365660

IUPAC(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cnc2ccccc2n1
InChIInChI=1S/C21H14N4O/c1-13-20(16-6-2-3-7-17(16)24-13)21(26)14(11-22)10-15-12-23-18-8-4-5-9-19(18)25-15/h2-10,12,24H,1H3/b14-10+
InChIKeyXONFXKPFIFOYJM-GXDHUFHOSA-N
MW338.37 g/mol
LogP4.21
Rot. Bonds3

About (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile

(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile (PubChem CID 9365660) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile
PubChem CID9365660
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cnc2ccccc2n1
InChIInChI=1S/C21H14N4O/c1-13-20(16-6-2-3-7-17(16)24-13)21(26)14(11-22)10-15-12-23-18-8-4-5-9-19(18)25-15/h2-10,12,24H,1H3/b14-10+
InChIKeyXONFXKPFIFOYJM-GXDHUFHOSA-N
XLogP4.21
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.21
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'}

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Related Compounds

(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
(Z)-3-(2-chlorophenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766169
2-(2-methyl-1H-indole-3-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 3884796
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3902050
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6213625
3-(1,3-diphenylpyrazol-4-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4257613
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7481269
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
[4-[2-cyano-3-(2-methyl-1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3370595

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile (CID 9365660) is (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile is Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cnc2ccccc2n1.
What is the InChIKey of (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile?
The InChIKey is XONFXKPFIFOYJM-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H14N4O/c1-13-20(16-6-2-3-7-17(16)24-13)21(26)14(11-22)10-15-12-23-18-8-4-5-9-19(18)25-15/h2-10,12,24H,1H3/b14-10+.
What are the key properties of (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile?
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile has a molecular weight of 338.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile is sourced from PubChem (CID 9365660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).