1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione

C14H7BrClNO3S — CID 62022928

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2c(Cl)cccc21)c1sccc1Br
InChIInChI=1S/C14H7BrClNO3S/c15-7-4-5-21-13(7)10(18)6-17-9-3-1-2-8(16)11(9)12(19)14(17)20/h1-5H,6H2
InChIKeyJJXMCXZMQMCFDT-UHFFFAOYSA-N
MW384.64 g/mol
LogP3.58
Rot. Bonds3

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione (PubChem CID 62022928) has the molecular formula C14H7BrClNO3S and a molecular weight of 384.64 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione
PubChem CID62022928
Molecular FormulaC14H7BrClNO3S
Molecular Weight384.64 g/mol
Exact Mass382.90
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2c(Cl)cccc21)c1sccc1Br
InChIInChI=1S/C14H7BrClNO3S/c15-7-4-5-21-13(7)10(18)6-17-9-3-1-2-8(16)11(9)12(19)14(17)20/h1-5H,6H2
InChIKeyJJXMCXZMQMCFDT-UHFFFAOYSA-N
XLogP3.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione (CID 62022928) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione is O=C(CN1C(=O)C(=O)c2c(Cl)cccc21)c1sccc1Br.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione?
The InChIKey is JJXMCXZMQMCFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO3S/c15-7-4-5-21-13(7)10(18)6-17-9-3-1-2-8(16)11(9)12(19)14(17)20/h1-5H,6H2.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione has a molecular weight of 384.64 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione is sourced from PubChem (CID 62022928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).