3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one

C14H12N2O3S — CID 22019384

IUPAC3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIInChI=1S/C14H12N2O3S/c1-14(2)9-7-8(3-4-10(9)15-13(14)17)11-5-6-12(20-11)16(18)19/h3-7H,1-2H3,(H,15,17)
InChIKeyJAVOWJGHPLYUGR-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.55
Rot. Bonds2

About 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one

3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one (PubChem CID 22019384) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one
PubChem CID22019384
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIInChI=1S/C14H12N2O3S/c1-14(2)9-7-8(3-4-10(9)15-13(14)17)11-5-6-12(20-11)16(18)19/h3-7H,1-2H3,(H,15,17)
InChIKeyJAVOWJGHPLYUGR-UHFFFAOYSA-N
XLogP3.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
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 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one (CID 22019384) is 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21.
What is the InChIKey of 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one?
The InChIKey is JAVOWJGHPLYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-14(2)9-7-8(3-4-10(9)15-13(14)17)11-5-6-12(20-11)16(18)19/h3-7H,1-2H3,(H,15,17).
What are the key properties of 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one?
3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one has a molecular weight of 288.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(5-nitrothiophen-2-yl)-1H-indol-2-one is sourced from PubChem (CID 22019384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).