tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate

C14H16ClNO4S — CID 116687844

IUPACtert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1cc2c(cc1Cl)C(O)C(=O)N2
InChIInChI=1S/C14H16ClNO4S/c1-14(2,3)20-11(17)6-21-10-5-9-7(4-8(10)15)12(18)13(19)16-9/h4-5,12,18H,6H2,1-3H3,(H,16,19)
InChIKeyCZFRHGRAMKVTAI-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate

tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate (PubChem CID 116687844) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate
PubChem CID116687844
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Nametert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1cc2c(cc1Cl)C(O)C(=O)N2
InChIInChI=1S/C14H16ClNO4S/c1-14(2,3)20-11(17)6-21-10-5-9-7(4-8(10)15)12(18)13(19)16-9/h4-5,12,18H,6H2,1-3H3,(H,16,19)
InChIKeyCZFRHGRAMKVTAI-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate (CID 116687844) is tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1cc2c(cc1Cl)C(O)C(=O)N2.
What is the InChIKey of tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate?
The InChIKey is CZFRHGRAMKVTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-14(2,3)20-11(17)6-21-10-5-9-7(4-8(10)15)12(18)13(19)16-9/h4-5,12,18H,6H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate?
tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate has a molecular weight of 329.81 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]acetate is sourced from PubChem (CID 116687844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).