methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate

C20H19NO4 — CID 139460504

IUPACmethyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C3(CCOC3)c3ccccc32)cc1
InChIInChI=1S/C20H19NO4/c1-24-18(22)15-8-6-14(7-9-15)12-21-17-5-3-2-4-16(17)20(19(21)23)10-11-25-13-20/h2-9H,10-13H2,1H3
InChIKeyHMARDUXFAYXLPK-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.68
Rot. Bonds3

About methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate

methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate (PubChem CID 139460504) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
PubChem CID139460504
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C3(CCOC3)c3ccccc32)cc1
InChIInChI=1S/C20H19NO4/c1-24-18(22)15-8-6-14(7-9-15)12-21-17-5-3-2-4-16(17)20(19(21)23)10-11-25-13-20/h2-9H,10-13H2,1H3
InChIKeyHMARDUXFAYXLPK-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate (CID 139460504) is methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C3(CCOC3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate?
The InChIKey is HMARDUXFAYXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-18(22)15-8-6-14(7-9-15)12-21-17-5-3-2-4-16(17)20(19(21)23)10-11-25-13-20/h2-9H,10-13H2,1H3.
What are the key properties of methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate?
methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate is sourced from PubChem (CID 139460504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).