3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione

C12H11NO4 — CID 11117948

IUPAC3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione
SMILESCOC1=CC(=O)c2[nH]c3c(c2C1=O)CCC3O
InChIInChI=1S/C12H11NO4/c1-17-8-4-7(15)11-9(12(8)16)5-2-3-6(14)10(5)13-11/h4,6,13-14H,2-3H2,1H3
InChIKeyCWNFGVTUGFTUHP-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.90
Rot. Bonds1

About 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione

3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione (PubChem CID 11117948) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione
PubChem CID11117948
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione
SMILESCOC1=CC(=O)c2[nH]c3c(c2C1=O)CCC3O
InChIInChI=1S/C12H11NO4/c1-17-8-4-7(15)11-9(12(8)16)5-2-3-6(14)10(5)13-11/h4,6,13-14H,2-3H2,1H3
InChIKeyCWNFGVTUGFTUHP-UHFFFAOYSA-N
XLogP0.90
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.90
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-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione?
The IUPAC name of 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione (CID 11117948) is 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione.
What is the SMILES notation for 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione?
The canonical SMILES for 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione is COC1=CC(=O)c2[nH]c3c(c2C1=O)CCC3O.
What is the InChIKey of 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione?
The InChIKey is CWNFGVTUGFTUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-8-4-7(15)11-9(12(8)16)5-2-3-6(14)10(5)13-11/h4,6,13-14H,2-3H2,1H3.
What are the key properties of 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione?
3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione has a molecular weight of 233.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione is sourced from PubChem (CID 11117948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).