1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde

C23H20N2O2 — CID 15305689

IUPAC1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(c(C=O)cc3ccccc13)O2
InChIInChI=1S/C23H20N2O2/c1-22(2)18-10-6-7-11-19(18)25(3)23(22)14-24-20-17-9-5-4-8-15(17)12-16(13-26)21(20)27-23/h4-14H,1-3H3
InChIKeyCUDLGPDLTWOYQG-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.87
Rot. Bonds1

About 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde

1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde (PubChem CID 15305689) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde.

Molecular Properties

Compound Name1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde
PubChem CID15305689
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(c(C=O)cc3ccccc13)O2
InChIInChI=1S/C23H20N2O2/c1-22(2)18-10-6-7-11-19(18)25(3)23(22)14-24-20-17-9-5-4-8-15(17)12-16(13-26)21(20)27-23/h4-14H,1-3H3
InChIKeyCUDLGPDLTWOYQG-UHFFFAOYSA-N
XLogP4.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde?
The IUPAC name of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde (CID 15305689) is 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde.
What is the SMILES notation for 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde?
The canonical SMILES for 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde is CN1c2ccccc2C(C)(C)C12C=Nc1c(c(C=O)cc3ccccc13)O2.
What is the InChIKey of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde?
The InChIKey is CUDLGPDLTWOYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-22(2)18-10-6-7-11-19(18)25(3)23(22)14-24-20-17-9-5-4-8-15(17)12-16(13-26)21(20)27-23/h4-14H,1-3H3.
What are the key properties of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde?
1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde has a molecular weight of 356.43 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-carbaldehyde is sourced from PubChem (CID 15305689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).