3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione

C12H13NO4 — CID 11075383

IUPAC3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione
SMILESCOC1=CC(=O)c2[nH]c(C)c(C(C)O)c2C1=O
InChIInChI=1S/C12H13NO4/c1-5-9(6(2)14)10-11(13-5)7(15)4-8(17-3)12(10)16/h4,6,13-14H,1-3H3
InChIKeyWBWIWBUDKMABRS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.29
Rot. Bonds2

About 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione

3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione (PubChem CID 11075383) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione
PubChem CID11075383
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione
SMILESCOC1=CC(=O)c2[nH]c(C)c(C(C)O)c2C1=O
InChIInChI=1S/C12H13NO4/c1-5-9(6(2)14)10-11(13-5)7(15)4-8(17-3)12(10)16/h4,6,13-14H,1-3H3
InChIKeyWBWIWBUDKMABRS-UHFFFAOYSA-N
XLogP1.29
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione?
The IUPAC name of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione (CID 11075383) is 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione.
What is the SMILES notation for 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione?
The canonical SMILES for 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione is COC1=CC(=O)c2[nH]c(C)c(C(C)O)c2C1=O.
What is the InChIKey of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione?
The InChIKey is WBWIWBUDKMABRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-5-9(6(2)14)10-11(13-5)7(15)4-8(17-3)12(10)16/h4,6,13-14H,1-3H3.
What are the key properties of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione?
3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione has a molecular weight of 235.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-4,7-dione is sourced from PubChem (CID 11075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).