tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate

C27H30ClN3O4 — CID 69292996

IUPACtert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Cl)c3c2C(=O)NC3)cc2cc(CN3CCCC(O)C3)ccc21
InChIInChI=1S/C27H30ClN3O4/c1-27(2,3)35-26(34)31-22-9-6-16(14-30-10-4-5-18(32)15-30)11-17(22)12-23(31)19-7-8-21(28)20-13-29-25(33)24(19)20/h6-9,11-12,18,32H,4-5,10,13-15H2,1-3H3,(H,29,33)
InChIKeyXDSLZIBGJKWXAU-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate (PubChem CID 69292996) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate
PubChem CID69292996
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Nametert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Cl)c3c2C(=O)NC3)cc2cc(CN3CCCC(O)C3)ccc21
InChIInChI=1S/C27H30ClN3O4/c1-27(2,3)35-26(34)31-22-9-6-16(14-30-10-4-5-18(32)15-30)11-17(22)12-23(31)19-7-8-21(28)20-13-29-25(33)24(19)20/h6-9,11-12,18,32H,4-5,10,13-15H2,1-3H3,(H,29,33)
InChIKeyXDSLZIBGJKWXAU-UHFFFAOYSA-N
XLogP4.95
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate (CID 69292996) is tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(Cl)c3c2C(=O)NC3)cc2cc(CN3CCCC(O)C3)ccc21.
What is the InChIKey of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is XDSLZIBGJKWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-27(2,3)35-26(34)31-22-9-6-16(14-30-10-4-5-18(32)15-30)11-17(22)12-23(31)19-7-8-21(28)20-13-29-25(33)24(19)20/h6-9,11-12,18,32H,4-5,10,13-15H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 69292996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).