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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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).