2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole

C16H22N2O5S2 — CID 58121252

IUPAC2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole
SMILESCCSCC(C)(OC)c1cc2cc([N+](=O)[O-])c(C)cc2n1S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S2/c1-6-24-10-16(3,23-4)15-9-12-8-13(18(19)20)11(2)7-14(12)17(15)25(5,21)22/h7-9H,6,10H2,1-5H3
InChIKeyJKQJRCBEUGVUNH-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.28
Rot. Bonds7

About 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole

2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole (PubChem CID 58121252) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole.

Molecular Properties

Compound Name2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole
PubChem CID58121252
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole
SMILESCCSCC(C)(OC)c1cc2cc([N+](=O)[O-])c(C)cc2n1S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S2/c1-6-24-10-16(3,23-4)15-9-12-8-13(18(19)20)11(2)7-14(12)17(15)25(5,21)22/h7-9H,6,10H2,1-5H3
InChIKeyJKQJRCBEUGVUNH-UHFFFAOYSA-N
XLogP3.28
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole?
The IUPAC name of 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole (CID 58121252) is 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole.
What is the SMILES notation for 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole?
The canonical SMILES for 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole is CCSCC(C)(OC)c1cc2cc([N+](=O)[O-])c(C)cc2n1S(C)(=O)=O.
What is the InChIKey of 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole?
The InChIKey is JKQJRCBEUGVUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-6-24-10-16(3,23-4)15-9-12-8-13(18(19)20)11(2)7-14(12)17(15)25(5,21)22/h7-9H,6,10H2,1-5H3.
What are the key properties of 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole?
2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole has a molecular weight of 386.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole is sourced from PubChem (CID 58121252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).