tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

C21H20N2O4 — CID 16666753

IUPACtert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc3c2C(=O)NC3)cc2cc(O)ccc21
InChIInChI=1S/C21H20N2O4/c1-21(2,3)27-20(26)23-16-8-7-14(24)9-13(16)10-17(23)15-6-4-5-12-11-22-19(25)18(12)15/h4-10,24H,11H2,1-3H3,(H,22,25)
InChIKeyLSSFYDGILWCZDT-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 16666753) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
PubChem CID16666753
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nametert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc3c2C(=O)NC3)cc2cc(O)ccc21
InChIInChI=1S/C21H20N2O4/c1-21(2,3)27-20(26)23-16-8-7-14(24)9-13(16)10-17(23)15-6-4-5-12-11-22-19(25)18(12)15/h4-10,24H,11H2,1-3H3,(H,22,25)
InChIKeyLSSFYDGILWCZDT-UHFFFAOYSA-N
XLogP4.04
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 87583608
tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809003
tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809090
tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
CID 68810064
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate
CID 68809373
tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68807958
tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate
CID 86628229
tert-butyl 2-[6-(1-hydroxypropoxy)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68817126
tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate
CID 69292996
tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
CID 68535792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 16666753) is tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc3c2C(=O)NC3)cc2cc(O)ccc21.
What is the InChIKey of tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The InChIKey is LSSFYDGILWCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-21(2,3)27-20(26)23-16-8-7-14(24)9-13(16)10-17(23)15-6-4-5-12-11-22-19(25)18(12)15/h4-10,24H,11H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 16666753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).