methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate

C24H25NO4 — CID 75307739

IUPACmethyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C3(CC(C)=CCC(C)O3)c3ccccc32)cc1
InChIInChI=1S/C24H25NO4/c1-16-8-9-17(2)29-24(14-16)20-6-4-5-7-21(20)25(23(24)27)15-18-10-12-19(13-11-18)22(26)28-3/h4-8,10-13,17H,9,14-15H2,1-3H3
InChIKeyRYTDUGHGAARXLL-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.36
Rot. Bonds3

About methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate

methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate (PubChem CID 75307739) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate
PubChem CID75307739
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C3(CC(C)=CCC(C)O3)c3ccccc32)cc1
InChIInChI=1S/C24H25NO4/c1-16-8-9-17(2)29-24(14-16)20-6-4-5-7-21(20)25(23(24)27)15-18-10-12-19(13-11-18)22(26)28-3/h4-8,10-13,17H,9,14-15H2,1-3H3
InChIKeyRYTDUGHGAARXLL-UHFFFAOYSA-N
XLogP4.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate (CID 75307739) is methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C3(CC(C)=CCC(C)O3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
The InChIKey is RYTDUGHGAARXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-16-8-9-17(2)29-24(14-16)20-6-4-5-7-21(20)25(23(24)27)15-18-10-12-19(13-11-18)22(26)28-3/h4-8,10-13,17H,9,14-15H2,1-3H3.
What are the key properties of methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dimethyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate is sourced from PubChem (CID 75307739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).