2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone

C13H10N2O3S — CID 4609811

IUPAC2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-13(11-5-6-12(19-11)15(17)18)14-8-7-9-3-1-2-4-10(9)14/h1-6H,7-8H2
InChIKeyIWEFVEJXFAQKMU-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.86
Rot. Bonds2

About 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone

2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone (PubChem CID 4609811) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone
PubChem CID4609811
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-13(11-5-6-12(19-11)15(17)18)14-8-7-9-3-1-2-4-10(9)14/h1-6H,7-8H2
InChIKeyIWEFVEJXFAQKMU-UHFFFAOYSA-N
XLogP2.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.86
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 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone (CID 4609811) is 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc21.
What is the InChIKey of 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone?
The InChIKey is IWEFVEJXFAQKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-13(11-5-6-12(19-11)15(17)18)14-8-7-9-3-1-2-4-10(9)14/h1-6H,7-8H2.
What are the key properties of 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone?
2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone has a molecular weight of 274.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 4609811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).