1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione

C18H19NO5 — CID 69108460

IUPAC1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione
SMILESCOc1cc(CN2C(=O)C(=O)C3=CC=CCC32)cc(OC)c1OC
InChIInChI=1S/C18H19NO5/c1-22-14-8-11(9-15(23-2)17(14)24-3)10-19-13-7-5-4-6-12(13)16(20)18(19)21/h4-6,8-9,13H,7,10H2,1-3H3
InChIKeyBSLCJLDBGVZWGN-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione

1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione (PubChem CID 69108460) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione
PubChem CID69108460
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione
SMILESCOc1cc(CN2C(=O)C(=O)C3=CC=CCC32)cc(OC)c1OC
InChIInChI=1S/C18H19NO5/c1-22-14-8-11(9-15(23-2)17(14)24-3)10-19-13-7-5-4-6-12(13)16(20)18(19)21/h4-6,8-9,13H,7,10H2,1-3H3
InChIKeyBSLCJLDBGVZWGN-UHFFFAOYSA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione (CID 69108460) is 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione is COc1cc(CN2C(=O)C(=O)C3=CC=CCC32)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione?
The InChIKey is BSLCJLDBGVZWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-22-14-8-11(9-15(23-2)17(14)24-3)10-19-13-7-5-4-6-12(13)16(20)18(19)21/h4-6,8-9,13H,7,10H2,1-3H3.
What are the key properties of 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione?
1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione has a molecular weight of 329.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trimethoxyphenyl)methyl]-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69108460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).