1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

C18H19NO3 — CID 4519627

IUPAC1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)CC2=O
InChIInChI=1S/C18H19NO3/c1-11-6-13-14(8-18(2,3)9-15(13)20)19(11)12-4-5-16-17(7-12)22-10-21-16/h4-7H,8-10H2,1-3H3
InChIKeyZILGCGWTYCIRPH-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.67
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 4519627) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID4519627
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)CC2=O
InChIInChI=1S/C18H19NO3/c1-11-6-13-14(8-18(2,3)9-15(13)20)19(11)12-4-5-16-17(7-12)22-10-21-16/h4-7H,8-10H2,1-3H3
InChIKeyZILGCGWTYCIRPH-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 4519627) is 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)CC2=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is ZILGCGWTYCIRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-6-13-14(8-18(2,3)9-15(13)20)19(11)12-4-5-16-17(7-12)22-10-21-16/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 297.35 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 4519627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).