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

C36H42N4O4 — CID 68810099

IUPACtert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCCOc1ccc(NCc2cc3c(c(-c4cc5cc(CN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c2)C(=O)NC3)cc1
InChIInChI=1S/C36H42N4O4/c1-5-43-29-12-10-28(11-13-29)37-21-25-18-27-22-38-34(41)33(27)30(19-25)32-20-26-17-24(23-39-15-7-6-8-16-39)9-14-31(26)40(32)35(42)44-36(2,3)4/h9-14,17-20,37H,5-8,15-16,21-23H2,1-4H3,(H,38,41)
InChIKeyWPMNQPZGSKYPNY-UHFFFAOYSA-N
MW594.76 g/mol
LogP7.33
Rot. Bonds8

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

tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68810099) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID68810099
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Nametert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCCOc1ccc(NCc2cc3c(c(-c4cc5cc(CN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c2)C(=O)NC3)cc1
InChIInChI=1S/C36H42N4O4/c1-5-43-29-12-10-28(11-13-29)37-21-25-18-27-22-38-34(41)33(27)30(19-25)32-20-26-17-24(23-39-15-7-6-8-16-39)9-14-31(26)40(32)35(42)44-36(2,3)4/h9-14,17-20,37H,5-8,15-16,21-23H2,1-4H3,(H,38,41)
InChIKeyWPMNQPZGSKYPNY-UHFFFAOYSA-N
XLogP7.33
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
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-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
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 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-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate
CID 68809373
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
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-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68810099) is tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-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-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CCOc1ccc(NCc2cc3c(c(-c4cc5cc(CN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c2)C(=O)NC3)cc1.
What is the InChIKey of tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is WPMNQPZGSKYPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-5-43-29-12-10-28(11-13-29)37-21-25-18-27-22-38-34(41)33(27)30(19-25)32-20-26-17-24(23-39-15-7-6-8-16-39)9-14-31(26)40(32)35(42)44-36(2,3)4/h9-14,17-20,37H,5-8,15-16,21-23H2,1-4H3,(H,38,41).
What are the key properties of tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68810099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).