tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

C32H35N3O7S — CID 86628308

IUPACtert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCOc1cc(-c2cc3cc(CN(C)Cc4ccccc4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O
InChIInChI=1S/C32H35N3O7S/c1-32(2,3)41-31(37)35-25-13-12-21(19-34(4)18-20-10-8-7-9-11-20)14-22(25)15-26(35)23-16-27(40-5)29(42-43(6,38)39)24-17-33-30(36)28(23)24/h7-16H,17-19H2,1-6H3,(H,33,36)
InChIKeyYWRPFIZLHXXGPL-UHFFFAOYSA-N
MW605.71 g/mol
LogP5.31
Rot. Bonds8

About tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 86628308) has the molecular formula C32H35N3O7S and a molecular weight of 605.71 g/mol. Its IUPAC name is tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
PubChem CID86628308
Molecular FormulaC32H35N3O7S
Molecular Weight605.71 g/mol
Exact Mass605.22
IUPAC Nametert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCOc1cc(-c2cc3cc(CN(C)Cc4ccccc4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O
InChIInChI=1S/C32H35N3O7S/c1-32(2,3)41-31(37)35-25-13-12-21(19-34(4)18-20-10-8-7-9-11-20)14-22(25)15-26(35)23-16-27(40-5)29(42-43(6,38)39)24-17-33-30(36)28(23)24/h7-16H,17-19H2,1-6H3,(H,33,36)
InChIKeyYWRPFIZLHXXGPL-UHFFFAOYSA-N
XLogP5.31
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 86628308) is tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is COc1cc(-c2cc3cc(CN(C)Cc4ccccc4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O.
What is the InChIKey of tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The InChIKey is YWRPFIZLHXXGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7S/c1-32(2,3)41-31(37)35-25-13-12-21(19-34(4)18-20-10-8-7-9-11-20)14-22(25)15-26(35)23-16-27(40-5)29(42-43(6,38)39)24-17-33-30(36)28(23)24/h7-16H,17-19H2,1-6H3,(H,33,36).
What are the key properties of tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 605.71 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[benzyl(methyl)amino]methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 86628308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).