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

C29H33N3O3 — CID 68815556

IUPACtert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESC=Cc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C29H33N3O3/c1-5-19-13-22-17-30-27(33)26(22)23(15-19)25-16-21-14-20(18-31-11-7-6-8-12-31)9-10-24(21)32(25)28(34)35-29(2,3)4/h5,9-10,13-16H,1,6-8,11-12,17-18H2,2-4H3,(H,30,33)
InChIKeyUWCYZWJKTIKULE-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.96
Rot. Bonds4

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

tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68815556) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID68815556
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nametert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESC=Cc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C29H33N3O3/c1-5-19-13-22-17-30-27(33)26(22)23(15-19)25-16-21-14-20(18-31-11-7-6-8-12-31)9-10-24(21)32(25)28(34)35-29(2,3)4/h5,9-10,13-16H,1,6-8,11-12,17-18H2,2-4H3,(H,30,33)
InChIKeyUWCYZWJKTIKULE-UHFFFAOYSA-N
XLogP5.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(6-ethenyl-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-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
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-(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-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809090
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 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 87583608
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-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68815556) is tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate is C=Cc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2.
What is the InChIKey of tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is UWCYZWJKTIKULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-5-19-13-22-17-30-27(33)26(22)23(15-19)25-16-21-14-20(18-31-11-7-6-8-12-31)9-10-24(21)32(25)28(34)35-29(2,3)4/h5,9-10,13-16H,1,6-8,11-12,17-18H2,2-4H3,(H,30,33).
What are the key properties of tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68815556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).