5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione

C18H16N2O5S — CID 11760476

IUPAC5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(CSc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O
InChIInChI=1S/C18H16N2O5S/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKeyYRAHOWPWDNCFQM-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.44
Rot. Bonds5

About 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione

5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione (PubChem CID 11760476) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione
PubChem CID11760476
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(CSc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O
InChIInChI=1S/C18H16N2O5S/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKeyYRAHOWPWDNCFQM-UHFFFAOYSA-N
XLogP3.44
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione?
The IUPAC name of 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione (CID 11760476) is 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione.
What is the SMILES notation for 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione?
The canonical SMILES for 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione is COC1=CC(=O)c2c(c(CSc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O.
What is the InChIKey of 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione?
The InChIKey is YRAHOWPWDNCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3.
What are the key properties of 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione?
5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione has a molecular weight of 372.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione is sourced from PubChem (CID 11760476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).