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

C35H39N3O3 — CID 68809090

IUPACtert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCc1cccc(C)c1-c1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C35H39N3O3/c1-22-10-9-11-23(2)31(22)26-17-27-20-36-33(39)32(27)28(18-26)30-19-25-16-24(21-37-14-7-6-8-15-37)12-13-29(25)38(30)34(40)41-35(3,4)5/h9-13,16-19H,6-8,14-15,20-21H2,1-5H3,(H,36,39)
InChIKeyYDIMKGOQWFWGAK-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.60
Rot. Bonds4

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

tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68809090) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID68809090
Molecular FormulaC35H39N3O3
Molecular Weight549.72 g/mol
Exact Mass549.30
IUPAC Nametert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCc1cccc(C)c1-c1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C35H39N3O3/c1-22-10-9-11-23(2)31(22)26-17-27-20-36-33(39)32(27)28(18-26)30-19-25-16-24(21-37-14-7-6-8-15-37)12-13-29(25)38(30)34(40)41-35(3,4)5/h9-13,16-19H,6-8,14-15,20-21H2,1-5H3,(H,36,39)
InChIKeyYDIMKGOQWFWGAK-UHFFFAOYSA-N
XLogP7.60
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[6-(2,6-dimethylphenyl)-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-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809003
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-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628242
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 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628252
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68809090) is tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is Cc1cccc(C)c1-c1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2.
What is the InChIKey of tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is YDIMKGOQWFWGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O3/c1-22-10-9-11-23(2)31(22)26-17-27-20-36-33(39)32(27)28(18-26)30-19-25-16-24(21-37-14-7-6-8-15-37)12-13-29(25)38(30)34(40)41-35(3,4)5/h9-13,16-19H,6-8,14-15,20-21H2,1-5H3,(H,36,39).
What are the key properties of tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 549.72 g/mol, XLogP of 7.60, 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-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68809090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).