1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile

C17H13N3O2 — CID 160992721

IUPAC1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
SMILESCCc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H13N3O2/c1-2-12-3-5-14(6-4-12)19-11-13(10-18)16-8-7-15(20(21)22)9-17(16)19/h3-9,11H,2H2,1H3
InChIKeyNXLNVKSPIHPBIX-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.97
Rot. Bonds3

About 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile

1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile (PubChem CID 160992721) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
PubChem CID160992721
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
SMILESCCc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H13N3O2/c1-2-12-3-5-14(6-4-12)19-11-13(10-18)16-8-7-15(20(21)22)9-17(16)19/h3-9,11H,2H2,1H3
InChIKeyNXLNVKSPIHPBIX-UHFFFAOYSA-N
XLogP3.97
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile?
The IUPAC name of 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile (CID 160992721) is 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile.
What is the SMILES notation for 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile?
The canonical SMILES for 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile is CCc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile?
The InChIKey is NXLNVKSPIHPBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-2-12-3-5-14(6-4-12)19-11-13(10-18)16-8-7-15(20(21)22)9-17(16)19/h3-9,11H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile?
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile is sourced from PubChem (CID 160992721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).