1-(3-methylsulfonylpropyl)-7-nitroindole

C12H14N2O4S — CID 115874242

IUPAC1-(3-methylsulfonylpropyl)-7-nitroindole
SMILESCS(=O)(=O)CCCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)9-3-7-13-8-6-10-4-2-5-11(12(10)13)14(15)16/h2,4-6,8H,3,7,9H2,1H3
InChIKeyZCXVORMVJSGYIJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.98
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-7-nitroindole

1-(3-methylsulfonylpropyl)-7-nitroindole (PubChem CID 115874242) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-7-nitroindole.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-7-nitroindole
PubChem CID115874242
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name1-(3-methylsulfonylpropyl)-7-nitroindole
SMILESCS(=O)(=O)CCCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)9-3-7-13-8-6-10-4-2-5-11(12(10)13)14(15)16/h2,4-6,8H,3,7,9H2,1H3
InChIKeyZCXVORMVJSGYIJ-UHFFFAOYSA-N
XLogP1.98
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
1-but-3-enyl-7-nitroindole
CID 114936238
1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
CID 103015566
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
ethyl formate;1-(methoxymethyl)-7-nitroindole
CID 174597081

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-7-nitroindole?
The IUPAC name of 1-(3-methylsulfonylpropyl)-7-nitroindole (CID 115874242) is 1-(3-methylsulfonylpropyl)-7-nitroindole.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-7-nitroindole?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-7-nitroindole is CS(=O)(=O)CCCn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-7-nitroindole?
The InChIKey is ZCXVORMVJSGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(17,18)9-3-7-13-8-6-10-4-2-5-11(12(10)13)14(15)16/h2,4-6,8H,3,7,9H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropyl)-7-nitroindole?
1-(3-methylsulfonylpropyl)-7-nitroindole has a molecular weight of 282.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-7-nitroindole is sourced from PubChem (CID 115874242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).