tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate

C21H19ClN2O4S — CID 10972059

IUPACtert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)cc(SN3C(=O)c4ccccc4C3=O)c21
InChIInChI=1S/C21H19ClN2O4S/c1-21(2,3)28-20(27)23-9-8-12-10-13(22)11-16(17(12)23)29-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZUGNMHHDPGAXRR-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate

tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate (PubChem CID 10972059) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate
PubChem CID10972059
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Nametert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)cc(SN3C(=O)c4ccccc4C3=O)c21
InChIInChI=1S/C21H19ClN2O4S/c1-21(2,3)28-20(27)23-9-8-12-10-13(22)11-16(17(12)23)29-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZUGNMHHDPGAXRR-UHFFFAOYSA-N
XLogP4.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
methyl 5,7-dichloro-2,3-dihydroindole-1-carboxylate
CID 82479218
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
CID 14738347
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
tert-butyl 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2,3-dihydroindole-1-carboxylate
CID 163431571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate (CID 10972059) is tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Cl)cc(SN3C(=O)c4ccccc4C3=O)c21.
What is the InChIKey of tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is ZUGNMHHDPGAXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-21(2,3)28-20(27)23-9-8-12-10-13(22)11-16(17(12)23)29-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10972059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).