5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione

C14H17NO3 — CID 10634229

IUPAC5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(C)c(C(C)C)n2C)C1=O
InChIInChI=1S/C14H17NO3/c1-7(2)12-8(3)11-13(15(12)4)9(16)6-10(18-5)14(11)17/h6-7H,1-5H3
InChIKeyYSYJFNVMHOMSQJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.37
Rot. Bonds2

About 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione

5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione (PubChem CID 10634229) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione
PubChem CID10634229
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(C)c(C(C)C)n2C)C1=O
InChIInChI=1S/C14H17NO3/c1-7(2)12-8(3)11-13(15(12)4)9(16)6-10(18-5)14(11)17/h6-7H,1-5H3
InChIKeyYSYJFNVMHOMSQJ-UHFFFAOYSA-N
XLogP2.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione?
The IUPAC name of 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione (CID 10634229) is 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione.
What is the SMILES notation for 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione?
The canonical SMILES for 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione is COC1=CC(=O)c2c(c(C)c(C(C)C)n2C)C1=O.
What is the InChIKey of 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione?
The InChIKey is YSYJFNVMHOMSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-7(2)12-8(3)11-13(15(12)4)9(16)6-10(18-5)14(11)17/h6-7H,1-5H3.
What are the key properties of 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione?
5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione has a molecular weight of 247.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dimethyl-2-propan-2-ylindole-4,7-dione is sourced from PubChem (CID 10634229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).