2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol

C15H20N2O3S — CID 58121273

IUPAC2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol
SMILESCCCSCC(C)(O)c1cc2cc([N+](=O)[O-])c(C)cc2[nH]1
InChIInChI=1S/C15H20N2O3S/c1-4-5-21-9-15(3,18)14-8-11-7-13(17(19)20)10(2)6-12(11)16-14/h6-8,16,18H,4-5,9H2,1-3H3
InChIKeyWDENHLMDADOYDA-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.74
Rot. Bonds6

About 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol

2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol (PubChem CID 58121273) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol
PubChem CID58121273
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol
SMILESCCCSCC(C)(O)c1cc2cc([N+](=O)[O-])c(C)cc2[nH]1
InChIInChI=1S/C15H20N2O3S/c1-4-5-21-9-15(3,18)14-8-11-7-13(17(19)20)10(2)6-12(11)16-14/h6-8,16,18H,4-5,9H2,1-3H3
InChIKeyWDENHLMDADOYDA-UHFFFAOYSA-N
XLogP3.74
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole
CID 58121228
2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
CID 174526420
2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
CID 118322158
phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate
CID 174639419
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate
CID 165370550
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
5-chloro-2-methyl-6-nitro-1H-indole
CID 141450137
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
CID 67439679
2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole
CID 58121252
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol?
The IUPAC name of 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol (CID 58121273) is 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol.
What is the SMILES notation for 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol?
The canonical SMILES for 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol is CCCSCC(C)(O)c1cc2cc([N+](=O)[O-])c(C)cc2[nH]1.
What is the InChIKey of 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol?
The InChIKey is WDENHLMDADOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-5-21-9-15(3,18)14-8-11-7-13(17(19)20)10(2)6-12(11)16-14/h6-8,16,18H,4-5,9H2,1-3H3.
What are the key properties of 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol?
2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol has a molecular weight of 308.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol is sourced from PubChem (CID 58121273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).