5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile

C21H19N3O4 — CID 58694068

IUPAC5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile
SMILESCCOc1cc2c(cc1C(C)=O)c(C#N)c(-c1ccc([N+](=O)[O-])cc1)n2CC
InChIInChI=1S/C21H19N3O4/c1-4-23-19-11-20(28-5-2)16(13(3)25)10-17(19)18(12-22)21(23)14-6-8-15(9-7-14)24(26)27/h6-11H,4-5H2,1-3H3
InChIKeyGMTUGCHPHWOGBQ-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.71
Rot. Bonds6

About 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile

5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile (PubChem CID 58694068) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile
PubChem CID58694068
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile
SMILESCCOc1cc2c(cc1C(C)=O)c(C#N)c(-c1ccc([N+](=O)[O-])cc1)n2CC
InChIInChI=1S/C21H19N3O4/c1-4-23-19-11-20(28-5-2)16(13(3)25)10-17(19)18(12-22)21(23)14-6-8-15(9-7-14)24(26)27/h6-11H,4-5H2,1-3H3
InChIKeyGMTUGCHPHWOGBQ-UHFFFAOYSA-N
XLogP4.71
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.71
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-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile?
The IUPAC name of 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile (CID 58694068) is 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile is CCOc1cc2c(cc1C(C)=O)c(C#N)c(-c1ccc([N+](=O)[O-])cc1)n2CC.
What is the InChIKey of 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile?
The InChIKey is GMTUGCHPHWOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-4-23-19-11-20(28-5-2)16(13(3)25)10-17(19)18(12-22)21(23)14-6-8-15(9-7-14)24(26)27/h6-11H,4-5H2,1-3H3.
What are the key properties of 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile?
5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-ethoxy-1-ethyl-2-(4-nitrophenyl)indole-3-carbonitrile is sourced from PubChem (CID 58694068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).