3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione

C35H24N2O3 — CID 170414803

IUPAC3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione
SMILESCC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c(c4)-c4ccccc4C(=O)C5=O)ccc13)O2
InChIInChI=1S/C35H24N2O3/c1-34(2)28-9-5-6-10-29(28)37-35(34)19-36-31-23-14-11-20(17-22(23)13-16-30(31)40-35)21-12-15-26-27(18-21)24-7-3-4-8-25(24)32(38)33(26)39/h3-19,37H,1-2H3
InChIKeyJLVJDUIZASJEFX-UHFFFAOYSA-N
MW520.59 g/mol
LogP7.75
Rot. Bonds1

About 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione

3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione (PubChem CID 170414803) has the molecular formula C35H24N2O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione.

Molecular Properties

Compound Name3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione
PubChem CID170414803
Molecular FormulaC35H24N2O3
Molecular Weight520.59 g/mol
Exact Mass520.18
IUPAC Name3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione
SMILESCC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c(c4)-c4ccccc4C(=O)C5=O)ccc13)O2
InChIInChI=1S/C35H24N2O3/c1-34(2)28-9-5-6-10-29(28)37-35(34)19-36-31-23-14-11-20(17-22(23)13-16-30(31)40-35)21-12-15-26-27(18-21)24-7-3-4-8-25(24)32(38)33(26)39/h3-19,37H,1-2H3
InChIKeyJLVJDUIZASJEFX-UHFFFAOYSA-N
XLogP7.75
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione 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 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione?
The IUPAC name of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione (CID 170414803) is 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione.
What is the SMILES notation for 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione?
The canonical SMILES for 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione is CC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c(c4)-c4ccccc4C(=O)C5=O)ccc13)O2.
What is the InChIKey of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione?
The InChIKey is JLVJDUIZASJEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O3/c1-34(2)28-9-5-6-10-29(28)37-35(34)19-36-31-23-14-11-20(17-22(23)13-16-30(31)40-35)21-12-15-26-27(18-21)24-7-3-4-8-25(24)32(38)33(26)39/h3-19,37H,1-2H3.
What are the key properties of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione?
3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione has a molecular weight of 520.59 g/mol, XLogP of 7.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)phenanthrene-9,10-dione is sourced from PubChem (CID 170414803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).