methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate

C25H24N2O4 — CID 67071518

IUPACmethyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CN(Cc3cn(C)c4ccccc34)C1)O2
InChIInChI=1S/C25H24N2O4/c1-26-13-18(19-5-3-4-6-21(19)26)14-27-15-25(16-27)12-22(28)20-11-17(7-9-23(20)31-25)8-10-24(29)30-2/h3-11,13H,12,14-16H2,1-2H3
InChIKeyOZLHQMTZSVZRAQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.58
Rot. Bonds4

About methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate

methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate (PubChem CID 67071518) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
PubChem CID67071518
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namemethyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CN(Cc3cn(C)c4ccccc34)C1)O2
InChIInChI=1S/C25H24N2O4/c1-26-13-18(19-5-3-4-6-21(19)26)14-27-15-25(16-27)12-22(28)20-11-17(7-9-23(20)31-25)8-10-24(29)30-2/h3-11,13H,12,14-16H2,1-2H3
InChIKeyOZLHQMTZSVZRAQ-UHFFFAOYSA-N
XLogP3.58
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071694
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 77221156
(E)-N-hydroxy-3-[1'-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208840
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932513
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932474
(E)-N-hydroxy-3-[1'-[(2-methylphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208855
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123419493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate (CID 67071518) is methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CN(Cc3cn(C)c4ccccc34)C1)O2.
What is the InChIKey of methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
The InChIKey is OZLHQMTZSVZRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-26-13-18(19-5-3-4-6-21(19)26)14-27-15-25(16-27)12-22(28)20-11-17(7-9-23(20)31-25)8-10-24(29)30-2/h3-11,13H,12,14-16H2,1-2H3.
What are the key properties of methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate has a molecular weight of 416.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate is sourced from PubChem (CID 67071518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).