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

C20H25N3O3 — CID 76847272

IUPACtert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate
SMILESCN(C)Cc1cc2c(c(-c3cccn3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-8-6-7-16(23)15-10-13(12-22(4)5)9-14-11-21-18(24)17(14)15/h6-10H,11-12H2,1-5H3,(H,21,24)
InChIKeyRZORMJMIVJJTJW-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.24
Rot. Bonds3

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

tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate (PubChem CID 76847272) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate
PubChem CID76847272
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate
SMILESCN(C)Cc1cc2c(c(-c3cccn3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-8-6-7-16(23)15-10-13(12-22(4)5)9-14-11-21-18(24)17(14)15/h6-10H,11-12H2,1-5H3,(H,21,24)
InChIKeyRZORMJMIVJJTJW-UHFFFAOYSA-N
XLogP3.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-(diethylamino)-2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
CID 68810064
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-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 87583608
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
7-(5-amino-1H-indol-2-yl)-5-[(dimethylamino)methyl]-2,3-dihydroisoindol-1-one;hydrochloride
CID 68809673
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 16666753
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 (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate (CID 76847272) is tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate is CN(C)Cc1cc2c(c(-c3cccn3C(=O)OC(C)(C)C)c1)C(=O)NC2.
What is the InChIKey of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate?
The InChIKey is RZORMJMIVJJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-8-6-7-16(23)15-10-13(12-22(4)5)9-14-11-21-18(24)17(14)15/h6-10H,11-12H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate?
tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 76847272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).