1-methyl-3-(3-nitrothiophen-2-yl)indole

C13H10N2O2S — CID 46210755

IUPAC1-methyl-3-(3-nitrothiophen-2-yl)indole
SMILESCn1cc(-c2sccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H10N2O2S/c1-14-8-10(9-4-2-3-5-11(9)14)13-12(15(16)17)6-7-18-13/h2-8H,1H3
InChIKeyOZQUQOOWAYNHOG-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.82
Rot. Bonds2

About 1-methyl-3-(3-nitrothiophen-2-yl)indole

1-methyl-3-(3-nitrothiophen-2-yl)indole (PubChem CID 46210755) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-methyl-3-(3-nitrothiophen-2-yl)indole.

Molecular Properties

Compound Name1-methyl-3-(3-nitrothiophen-2-yl)indole
PubChem CID46210755
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1-methyl-3-(3-nitrothiophen-2-yl)indole
SMILESCn1cc(-c2sccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H10N2O2S/c1-14-8-10(9-4-2-3-5-11(9)14)13-12(15(16)17)6-7-18-13/h2-8H,1H3
InChIKeyOZQUQOOWAYNHOG-UHFFFAOYSA-N
XLogP3.82
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.82
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 1-methyl-3-(3-nitrothiophen-2-yl)indole?
The IUPAC name of 1-methyl-3-(3-nitrothiophen-2-yl)indole (CID 46210755) is 1-methyl-3-(3-nitrothiophen-2-yl)indole.
What is the SMILES notation for 1-methyl-3-(3-nitrothiophen-2-yl)indole?
The canonical SMILES for 1-methyl-3-(3-nitrothiophen-2-yl)indole is Cn1cc(-c2sccc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 1-methyl-3-(3-nitrothiophen-2-yl)indole?
The InChIKey is OZQUQOOWAYNHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-14-8-10(9-4-2-3-5-11(9)14)13-12(15(16)17)6-7-18-13/h2-8H,1H3.
What are the key properties of 1-methyl-3-(3-nitrothiophen-2-yl)indole?
1-methyl-3-(3-nitrothiophen-2-yl)indole has a molecular weight of 258.30 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-nitrothiophen-2-yl)indole is sourced from PubChem (CID 46210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).