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

C22H16BrNO4 — CID 4218814

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(Br)o2)c2ccccc21
InChIInChI=1S/C22H16BrNO4/c1-24-16-10-6-5-9-15(16)20(21(24)14-7-3-2-4-8-14)17(25)13-27-22(26)18-11-12-19(23)28-18/h2-12H,13H2,1H3
InChIKeyRDMOLOAIIDMQIT-UHFFFAOYSA-N
MW438.28 g/mol
LogP5.24
Rot. Bonds5

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

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 4218814) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID4218814
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(Br)o2)c2ccccc21
InChIInChI=1S/C22H16BrNO4/c1-24-16-10-6-5-9-15(16)20(21(24)14-7-3-2-4-8-14)17(25)13-27-22(26)18-11-12-19(23)28-18/h2-12H,13H2,1H3
InChIKeyRDMOLOAIIDMQIT-UHFFFAOYSA-N
XLogP5.24
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 4218814) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate is Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(Br)o2)c2ccccc21.
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is RDMOLOAIIDMQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO4/c1-24-16-10-6-5-9-15(16)20(21(24)14-7-3-2-4-8-14)17(25)13-27-22(26)18-11-12-19(23)28-18/h2-12H,13H2,1H3.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 438.28 g/mol, XLogP of 5.24, 5 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] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4218814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).