ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile

C20H16N4O3 — CID 143136086

IUPACethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
SMILESCC.N#Cc1cc2[nH]c3ccccc3c2n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H10N4O3.C2H6/c19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25;1-2/h1-9,20H;1-2H3
InChIKeyRNDRJOXGRKVHLC-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.28
Rot. Bonds2

About ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile

ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile (PubChem CID 143136086) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Nameethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
PubChem CID143136086
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Nameethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile
SMILESCC.N#Cc1cc2[nH]c3ccccc3c2n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H10N4O3.C2H6/c19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25;1-2/h1-9,20H;1-2H3
InChIKeyRNDRJOXGRKVHLC-UHFFFAOYSA-N
XLogP4.28
TPSA104.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile (CID 143136086) is ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile is CC.N#Cc1cc2[nH]c3ccccc3c2n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is RNDRJOXGRKVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O3.C2H6/c19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25;1-2/h1-9,20H;1-2H3.
What are the key properties of ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile?
ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 360.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 143136086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).