2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole

C15H20N2O3S — CID 58121228

IUPAC2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole
SMILESCCSCC(C)(OC)c1cc2cc([N+](=O)[O-])c(C)cc2[nH]1
InChIInChI=1S/C15H20N2O3S/c1-5-21-9-15(3,20-4)14-8-11-7-13(17(18)19)10(2)6-12(11)16-14/h6-8,16H,5,9H2,1-4H3
InChIKeyCOJPSJOTRLVABX-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.00
Rot. Bonds6

About 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole

2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole (PubChem CID 58121228) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole.

Molecular Properties

Compound Name2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole
PubChem CID58121228
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole
SMILESCCSCC(C)(OC)c1cc2cc([N+](=O)[O-])c(C)cc2[nH]1
InChIInChI=1S/C15H20N2O3S/c1-5-21-9-15(3,20-4)14-8-11-7-13(17(18)19)10(2)6-12(11)16-14/h6-8,16H,5,9H2,1-4H3
InChIKeyCOJPSJOTRLVABX-UHFFFAOYSA-N
XLogP4.00
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.00
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 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole?
The IUPAC name of 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole (CID 58121228) is 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole.
What is the SMILES notation for 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole?
The canonical SMILES for 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole is CCSCC(C)(OC)c1cc2cc([N+](=O)[O-])c(C)cc2[nH]1.
What is the InChIKey of 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole?
The InChIKey is COJPSJOTRLVABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-5-21-9-15(3,20-4)14-8-11-7-13(17(18)19)10(2)6-12(11)16-14/h6-8,16H,5,9H2,1-4H3.
What are the key properties of 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole?
2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole has a molecular weight of 308.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole is sourced from PubChem (CID 58121228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).