methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate

C22H21NO6 — CID 73212597

IUPACmethyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C1(OCCO1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-26-17-7-3-16(4-8-17)14-23-19-9-5-15(6-10-20(24)27-2)13-18(19)22(21(23)25)28-11-12-29-22/h3-10,13H,11-12,14H2,1-2H3/b10-6+
InChIKeyJIYYTQMIYOLHNM-UXBLZVDNSA-N
MW395.41 g/mol
LogP2.63
Rot. Bonds5

About methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate

methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate (PubChem CID 73212597) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate
PubChem CID73212597
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namemethyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C1(OCCO1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-26-17-7-3-16(4-8-17)14-23-19-9-5-15(6-10-20(24)27-2)13-18(19)22(21(23)25)28-11-12-29-22/h3-10,13H,11-12,14H2,1-2H3/b10-6+
InChIKeyJIYYTQMIYOLHNM-UXBLZVDNSA-N
XLogP2.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate (CID 73212597) is methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C1(OCCO1)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
The InChIKey is JIYYTQMIYOLHNM-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H21NO6/c1-26-17-7-3-16(4-8-17)14-23-19-9-5-15(6-10-20(24)27-2)13-18(19)22(21(23)25)28-11-12-29-22/h3-10,13H,11-12,14H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate has a molecular weight of 395.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate is sourced from PubChem (CID 73212597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).