1-methylsulfonyl-5-nitro-2,3-dihydroindole

C9H10N2O4S — CID 2918213

IUPAC1-methylsulfonyl-5-nitro-2,3-dihydroindole
SMILESCS(=O)(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H10N2O4S/c1-16(14,15)10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3
InChIKeyNRBRMCAQIDGPNX-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.92
Rot. Bonds2

About 1-methylsulfonyl-5-nitro-2,3-dihydroindole

1-methylsulfonyl-5-nitro-2,3-dihydroindole (PubChem CID 2918213) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-methylsulfonyl-5-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-methylsulfonyl-5-nitro-2,3-dihydroindole
PubChem CID2918213
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name1-methylsulfonyl-5-nitro-2,3-dihydroindole
SMILESCS(=O)(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H10N2O4S/c1-16(14,15)10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3
InChIKeyNRBRMCAQIDGPNX-UHFFFAOYSA-N
XLogP0.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.92
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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Related Compounds

1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
CID 110714108
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25471969
1-methyl-6-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]-3,4-dihydroquinolin-2-one
CID 110427320
N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200214
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 82341039
N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide
CID 71908716

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-5-nitro-2,3-dihydroindole?
The IUPAC name of 1-methylsulfonyl-5-nitro-2,3-dihydroindole (CID 2918213) is 1-methylsulfonyl-5-nitro-2,3-dihydroindole.
What is the SMILES notation for 1-methylsulfonyl-5-nitro-2,3-dihydroindole?
The canonical SMILES for 1-methylsulfonyl-5-nitro-2,3-dihydroindole is CS(=O)(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methylsulfonyl-5-nitro-2,3-dihydroindole?
The InChIKey is NRBRMCAQIDGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-16(14,15)10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-methylsulfonyl-5-nitro-2,3-dihydroindole?
1-methylsulfonyl-5-nitro-2,3-dihydroindole has a molecular weight of 242.26 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-5-nitro-2,3-dihydroindole is sourced from PubChem (CID 2918213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).