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

C28H36N4O3 — CID 68810064

IUPACtert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
SMILESCCN(CC)c1ccc2c(c1)cc(-c1cc(CN(C)C)cc3c1C(=O)NC3)n2C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O3/c1-8-31(9-2)21-10-11-23-19(14-21)15-24(32(23)27(34)35-28(3,4)5)22-13-18(17-30(6)7)12-20-16-29-26(33)25(20)22/h10-15H,8-9,16-17H2,1-7H3,(H,29,33)
InChIKeyYGHZHFHXMZTNSJ-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.24
Rot. Bonds6

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

tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate (PubChem CID 68810064) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
PubChem CID68810064
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nametert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
SMILESCCN(CC)c1ccc2c(c1)cc(-c1cc(CN(C)C)cc3c1C(=O)NC3)n2C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O3/c1-8-31(9-2)21-10-11-23-19(14-21)15-24(32(23)27(34)35-28(3,4)5)22-13-18(17-30(6)7)12-20-16-29-26(33)25(20)22/h10-15H,8-9,16-17H2,1-7H3,(H,29,33)
InChIKeyYGHZHFHXMZTNSJ-UHFFFAOYSA-N
XLogP5.24
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68807958
tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate
CID 76847272
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-[[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 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 16666753
tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 87583608
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-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
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-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate (CID 68810064) is tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate is CCN(CC)c1ccc2c(c1)cc(-c1cc(CN(C)C)cc3c1C(=O)NC3)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
The InChIKey is YGHZHFHXMZTNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-8-31(9-2)21-10-11-23-19(14-21)15-24(32(23)27(34)35-28(3,4)5)22-13-18(17-30(6)7)12-20-16-29-26(33)25(20)22/h10-15H,8-9,16-17H2,1-7H3,(H,29,33).
What are the key properties of tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate is sourced from PubChem (CID 68810064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).