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

C23H23NO4 — CID 75307837

IUPACmethyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C3(OCCC=CC3C)c3ccccc32)cc1
InChIInChI=1S/C23H23NO4/c1-16-7-5-6-14-28-23(16)19-8-3-4-9-20(19)24(22(23)26)15-17-10-12-18(13-11-17)21(25)27-2/h3-5,7-13,16H,6,14-15H2,1-2H3
InChIKeyUTZIKVBMSWNQPY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.83
Rot. Bonds3

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

methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate (PubChem CID 75307837) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate
PubChem CID75307837
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C3(OCCC=CC3C)c3ccccc32)cc1
InChIInChI=1S/C23H23NO4/c1-16-7-5-6-14-28-23(16)19-8-3-4-9-20(19)24(22(23)26)15-17-10-12-18(13-11-17)21(25)27-2/h3-5,7-13,16H,6,14-15H2,1-2H3
InChIKeyUTZIKVBMSWNQPY-UHFFFAOYSA-N
XLogP3.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.83
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-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate (CID 75307837) is methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C3(OCCC=CC3C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
The InChIKey is UTZIKVBMSWNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-16-7-5-6-14-28-23(16)19-8-3-4-9-20(19)24(22(23)26)15-17-10-12-18(13-11-17)21(25)27-2/h3-5,7-13,16H,6,14-15H2,1-2H3.
What are the key properties of methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate?
methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-methyl-2'-oxospiro[3,6-dihydro-2H-oxepine-7,3'-indole]-1'-yl)methyl]benzoate is sourced from PubChem (CID 75307837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).