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

C13H11N3O3S — CID 114455856

IUPAC(7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone
SMILESNc1cccc2c1N(C(=O)c1ccc([N+](=O)[O-])s1)CC2
InChIInChI=1S/C13H11N3O3S/c14-9-3-1-2-8-6-7-15(12(8)9)13(17)10-4-5-11(20-10)16(18)19/h1-5H,6-7,14H2
InChIKeyJHTACZXUQOJXFX-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.44
Rot. Bonds2

About (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone

(7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone (PubChem CID 114455856) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name(7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone
PubChem CID114455856
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name(7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone
SMILESNc1cccc2c1N(C(=O)c1ccc([N+](=O)[O-])s1)CC2
InChIInChI=1S/C13H11N3O3S/c14-9-3-1-2-8-6-7-15(12(8)9)13(17)10-4-5-11(20-10)16(18)19/h1-5H,6-7,14H2
InChIKeyJHTACZXUQOJXFX-UHFFFAOYSA-N
XLogP2.44
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone (CID 114455856) is (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone is Nc1cccc2c1N(C(=O)c1ccc([N+](=O)[O-])s1)CC2.
What is the InChIKey of (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone?
The InChIKey is JHTACZXUQOJXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c14-9-3-1-2-8-6-7-15(12(8)9)13(17)10-4-5-11(20-10)16(18)19/h1-5H,6-7,14H2.
What are the key properties of (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone?
(7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone has a molecular weight of 289.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 114455856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).