3-(methylsulfanylmethyl)-6-nitro-1H-indole

C10H10N2O2S — CID 23245098

IUPAC3-(methylsulfanylmethyl)-6-nitro-1H-indole
SMILESCSCc1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H10N2O2S/c1-15-6-7-5-11-10-4-8(12(13)14)2-3-9(7)10/h2-5,11H,6H2,1H3
InChIKeyGLERFKDXYMPJDI-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.94
Rot. Bonds3

About 3-(methylsulfanylmethyl)-6-nitro-1H-indole

3-(methylsulfanylmethyl)-6-nitro-1H-indole (PubChem CID 23245098) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-6-nitro-1H-indole.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-6-nitro-1H-indole
PubChem CID23245098
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(methylsulfanylmethyl)-6-nitro-1H-indole
SMILESCSCc1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H10N2O2S/c1-15-6-7-5-11-10-4-8(12(13)14)2-3-9(7)10/h2-5,11H,6H2,1H3
InChIKeyGLERFKDXYMPJDI-UHFFFAOYSA-N
XLogP2.94
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
CID 166517333
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
3-bromo-6-nitro-1H-indole
CID 14707934
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 166517326
N-naphthalen-2-yl-2-[(6-nitro-1H-indol-3-yl)methylsulfanyl]acetamide
CID 8022904
(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
sodium 6-nitro-1H-indole-3-sulfinate
CID 165450416
6-nitro-1H-indole-3-sulfonyl chloride
CID 14736087

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-6-nitro-1H-indole?
The IUPAC name of 3-(methylsulfanylmethyl)-6-nitro-1H-indole (CID 23245098) is 3-(methylsulfanylmethyl)-6-nitro-1H-indole.
What is the SMILES notation for 3-(methylsulfanylmethyl)-6-nitro-1H-indole?
The canonical SMILES for 3-(methylsulfanylmethyl)-6-nitro-1H-indole is CSCc1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-(methylsulfanylmethyl)-6-nitro-1H-indole?
The InChIKey is GLERFKDXYMPJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-15-6-7-5-11-10-4-8(12(13)14)2-3-9(7)10/h2-5,11H,6H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-6-nitro-1H-indole?
3-(methylsulfanylmethyl)-6-nitro-1H-indole has a molecular weight of 222.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-6-nitro-1H-indole is sourced from PubChem (CID 23245098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).