tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C33H35N3O4 — CID 68809003

IUPACtert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(-c3ccc(O)cc3)cc3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C33H35N3O4/c1-33(2,3)40-32(39)36-28-12-7-21(20-35-13-5-4-6-14-35)15-24(28)18-29(36)27-17-23(22-8-10-26(37)11-9-22)16-25-19-34-31(38)30(25)27/h7-12,15-18,37H,4-6,13-14,19-20H2,1-3H3,(H,34,38)
InChIKeyRHNXRKQNKYSXGB-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.69
Rot. Bonds4

About tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68809003) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID68809003
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Nametert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(-c3ccc(O)cc3)cc3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C33H35N3O4/c1-33(2,3)40-32(39)36-28-12-7-21(20-35-13-5-4-6-14-35)15-24(28)18-29(36)27-17-23(22-8-10-26(37)11-9-22)16-25-19-34-31(38)30(25)27/h7-12,15-18,37H,4-6,13-14,19-20H2,1-3H3,(H,34,38)
InChIKeyRHNXRKQNKYSXGB-UHFFFAOYSA-N
XLogP6.69
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate with MolForge

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Related Compounds

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 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-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68807958
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-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810099
tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810282
tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 69292438
tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628273
tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 68530549
tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 16666753
tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate
CID 68809373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68809003) is tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(-c3ccc(O)cc3)cc3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is RHNXRKQNKYSXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-33(2,3)40-32(39)36-28-12-7-21(20-35-13-5-4-6-14-35)15-24(28)18-29(36)27-17-23(22-8-10-26(37)11-9-22)16-25-19-34-31(38)30(25)27/h7-12,15-18,37H,4-6,13-14,19-20H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68809003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).