5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile

C17H14N4O2 — CID 57442202

IUPAC5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile
SMILESCC(C)n1cc(-c2ccc(C#N)nc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14N4O2/c1-11(2)20-10-16(12-3-4-13(8-18)19-9-12)15-6-5-14(21(22)23)7-17(15)20/h3-7,9-11H,1-2H3
InChIKeyAMODEZWGAXUPGG-UHFFFAOYSA-N
MW306.33 g/mol
LogP4.06
Rot. Bonds3

About 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile

5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile (PubChem CID 57442202) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile
PubChem CID57442202
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile
SMILESCC(C)n1cc(-c2ccc(C#N)nc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14N4O2/c1-11(2)20-10-16(12-3-4-13(8-18)19-9-12)15-6-5-14(21(22)23)7-17(15)20/h3-7,9-11H,1-2H3
InChIKeyAMODEZWGAXUPGG-UHFFFAOYSA-N
XLogP4.06
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
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'}

Analyze 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile
CID 67100646
N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide
CID 67101226
N-[3-(6-cyano-3-pyridinyl)-1-pentan-3-ylindol-6-yl]methanesulfonamide
CID 67101128
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271
5-(4-nitrophenoxy)pyridine-2-carbonitrile
CID 115487944
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
[3-(cyclohexen-1-yl)-6-nitroindol-1-yl]-tri(propan-2-yl)silane
CID 58472203
N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide
CID 19597537
1-(2-methyl-3-pyridinyl)-6-nitroindole-3-carbonitrile
CID 155391971
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
CID 160992721
3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
CID 141039316
ethane;5-nitro-1-propan-2-ylindole
CID 143287721

Frequently Asked Questions

What is the IUPAC name of 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile (CID 57442202) is 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile is CC(C)n1cc(-c2ccc(C#N)nc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile?
The InChIKey is AMODEZWGAXUPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11(2)20-10-16(12-3-4-13(8-18)19-9-12)15-6-5-14(21(22)23)7-17(15)20/h3-7,9-11H,1-2H3.
What are the key properties of 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile?
5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 57442202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).