8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one

C22H21NO2 — CID 90666620

IUPAC8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one
SMILESC=CCN1C(=O)C(c2ccccc2)=C2c3cc(OC)ccc3CCC21
InChIInChI=1S/C22H21NO2/c1-3-13-23-19-12-10-15-9-11-17(25-2)14-18(15)21(19)20(22(23)24)16-7-5-4-6-8-16/h3-9,11,14,19H,1,10,12-13H2,2H3
InChIKeyGVOHJTILSALCHN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.95
Rot. Bonds4

About 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one

8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one (PubChem CID 90666620) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one.

Molecular Properties

Compound Name8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one
PubChem CID90666620
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one
SMILESC=CCN1C(=O)C(c2ccccc2)=C2c3cc(OC)ccc3CCC21
InChIInChI=1S/C22H21NO2/c1-3-13-23-19-12-10-15-9-11-17(25-2)14-18(15)21(19)20(22(23)24)16-7-5-4-6-8-16/h3-9,11,14,19H,1,10,12-13H2,2H3
InChIKeyGVOHJTILSALCHN-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one?
The IUPAC name of 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one (CID 90666620) is 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one.
What is the SMILES notation for 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one?
The canonical SMILES for 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one is C=CCN1C(=O)C(c2ccccc2)=C2c3cc(OC)ccc3CCC21.
What is the InChIKey of 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one?
The InChIKey is GVOHJTILSALCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-13-23-19-12-10-15-9-11-17(25-2)14-18(15)21(19)20(22(23)24)16-7-5-4-6-8-16/h3-9,11,14,19H,1,10,12-13H2,2H3.
What are the key properties of 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one?
8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one has a molecular weight of 331.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-phenyl-3-prop-2-enyl-4,5-dihydro-3aH-benzo[e]indol-2-one is sourced from PubChem (CID 90666620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).