[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C24H18BrNO4 — CID 4843769

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)C=Cc2ccc(Br)o2)c2ccccc21
InChIInChI=1S/C24H18BrNO4/c1-26-19-10-6-5-9-18(19)23(24(26)16-7-3-2-4-8-16)20(27)15-29-22(28)14-12-17-11-13-21(25)30-17/h2-14H,15H2,1H3
InChIKeyQCXXBBRXOFSFHW-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.64
Rot. Bonds6

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 4843769) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID4843769
Molecular FormulaC24H18BrNO4
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)C=Cc2ccc(Br)o2)c2ccccc21
InChIInChI=1S/C24H18BrNO4/c1-26-19-10-6-5-9-18(19)23(24(26)16-7-3-2-4-8-16)20(27)15-29-22(28)14-12-17-11-13-21(25)30-17/h2-14H,15H2,1H3
InChIKeyQCXXBBRXOFSFHW-UHFFFAOYSA-N
XLogP5.64
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.64
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 [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 4843769) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is Cn1c(-c2ccccc2)c(C(=O)COC(=O)C=Cc2ccc(Br)o2)c2ccccc21.
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is QCXXBBRXOFSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-26-19-10-6-5-9-18(19)23(24(26)16-7-3-2-4-8-16)20(27)15-29-22(28)14-12-17-11-13-21(25)30-17/h2-14H,15H2,1H3.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 464.32 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 4843769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).