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

C21H18BrNO5 — CID 73212598

IUPACmethyl (E)-3-[1'-[(4-bromophenyl)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(Br)cc1
InChIInChI=1S/C21H18BrNO5/c1-26-19(24)9-5-14-4-8-18-17(12-14)21(27-10-11-28-21)20(25)23(18)13-15-2-6-16(22)7-3-15/h2-9,12H,10-11,13H2,1H3/b9-5+
InChIKeyPSCIQRMXDNCOPC-WEVVVXLNSA-N
MW444.28 g/mol
LogP3.38
Rot. Bonds4

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

methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate (PubChem CID 73212598) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate
PubChem CID73212598
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Namemethyl (E)-3-[1'-[(4-bromophenyl)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(Br)cc1
InChIInChI=1S/C21H18BrNO5/c1-26-19(24)9-5-14-4-8-18-17(12-14)21(27-10-11-28-21)20(25)23(18)13-15-2-6-16(22)7-3-15/h2-9,12H,10-11,13H2,1H3/b9-5+
InChIKeyPSCIQRMXDNCOPC-WEVVVXLNSA-N
XLogP3.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate (CID 73212598) is methyl (E)-3-[1'-[(4-bromophenyl)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-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1'-[(4-bromophenyl)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(Br)cc1.
What is the InChIKey of methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
The InChIKey is PSCIQRMXDNCOPC-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-26-19(24)9-5-14-4-8-18-17(12-14)21(27-10-11-28-21)20(25)23(18)13-15-2-6-16(22)7-3-15/h2-9,12H,10-11,13H2,1H3/b9-5+.
What are the key properties of methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate?
methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate has a molecular weight of 444.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1'-[(4-bromophenyl)methyl]-2'-oxospiro[1,3-dioxolane-2,3'-indole]-5'-yl]prop-2-enoate is sourced from PubChem (CID 73212598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).