5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile

C20H14N4O3 — CID 10066953

IUPAC5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESCCn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O3/c1-2-22-17-6-4-3-5-16(17)19-18(22)11-13(12-21)20(25)23(19)14-7-9-15(10-8-14)24(26)27/h3-11H,2H2,1H3
InChIKeyZHAKQBBFPDRHME-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.75
Rot. Bonds3

About 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile

5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (PubChem CID 10066953) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
PubChem CID10066953
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESCCn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O3/c1-2-22-17-6-4-3-5-16(17)19-18(22)11-13(12-21)20(25)23(19)14-7-9-15(10-8-14)24(26)27/h3-11H,2H2,1H3
InChIKeyZHAKQBBFPDRHME-UHFFFAOYSA-N
XLogP3.75
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 755493
5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 10389982
5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 58988032
ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
CID 143136086
9-ethyl-3-(4-nitrophenyl)sulfonylcarbazole
CID 134312293
1-(6-ethylsulfinyl-3-pyridinyl)-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 143136079
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
CID 7060320
sodium;1-bromo-2-chloroethane;5-(2-chloroethyl)-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile;hydride;3-methylpiperidine;5-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile;hydroiodide
CID 160502326
1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 142897864
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55503074
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55900388

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (CID 10066953) is 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is CCn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is ZHAKQBBFPDRHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c1-2-22-17-6-4-3-5-16(17)19-18(22)11-13(12-21)20(25)23(19)14-7-9-15(10-8-14)24(26)27/h3-11H,2H2,1H3.
What are the key properties of 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 358.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 10066953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).