1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole

C16H14N2O2S — CID 4089225

IUPAC1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESCn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C16H14N2O2S/c1-17-10-16(14-4-2-3-5-15(14)17)21-11-12-6-8-13(9-7-12)18(19)20/h2-10H,11H2,1H3
InChIKeyCFLXXOBYLFZNTH-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.38
Rot. Bonds4

About 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole

1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole (PubChem CID 4089225) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole.

Molecular Properties

Compound Name1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole
PubChem CID4089225
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESCn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C16H14N2O2S/c1-17-10-16(14-4-2-3-5-15(14)17)21-11-12-6-8-13(9-7-12)18(19)20/h2-10H,11H2,1H3
InChIKeyCFLXXOBYLFZNTH-UHFFFAOYSA-N
XLogP4.38
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
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 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole?
The IUPAC name of 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole (CID 4089225) is 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole.
What is the SMILES notation for 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole?
The canonical SMILES for 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole is Cn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole?
The InChIKey is CFLXXOBYLFZNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-17-10-16(14-4-2-3-5-15(14)17)21-11-12-6-8-13(9-7-12)18(19)20/h2-10H,11H2,1H3.
What are the key properties of 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole?
1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole has a molecular weight of 298.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-nitrophenyl)methylsulfanyl]indole is sourced from PubChem (CID 4089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).