(E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid

C14H12BrNO3S — CID 141364544

IUPAC(E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCC/C(=C\CSC1=c2c(Br)cccc2=NC1=O)C(=O)O
InChIInChI=1S/C14H12BrNO3S/c1-2-8(14(18)19)6-7-20-12-11-9(15)4-3-5-10(11)16-13(12)17/h3-6H,2,7H2,1H3,(H,18,19)/b8-6+
InChIKeyGCRZPAAKVXCPHX-SOFGYWHQSA-N
MW354.23 g/mol
LogP1.87
Rot. Bonds5

About (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid

(E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid (PubChem CID 141364544) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid
PubChem CID141364544
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCC/C(=C\CSC1=c2c(Br)cccc2=NC1=O)C(=O)O
InChIInChI=1S/C14H12BrNO3S/c1-2-8(14(18)19)6-7-20-12-11-9(15)4-3-5-10(11)16-13(12)17/h3-6H,2,7H2,1H3,(H,18,19)/b8-6+
InChIKeyGCRZPAAKVXCPHX-SOFGYWHQSA-N
XLogP1.87
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid?
The IUPAC name of (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid (CID 141364544) is (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid is CC/C(=C\CSC1=c2c(Br)cccc2=NC1=O)C(=O)O.
What is the InChIKey of (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid?
The InChIKey is GCRZPAAKVXCPHX-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-2-8(14(18)19)6-7-20-12-11-9(15)4-3-5-10(11)16-13(12)17/h3-6H,2,7H2,1H3,(H,18,19)/b8-6+.
What are the key properties of (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid?
(E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid has a molecular weight of 354.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-2-oxoindol-3-yl)sulfanyl-2-ethylbut-2-enoic acid is sourced from PubChem (CID 141364544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).