tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

C21H26INO7S — CID 10940725

IUPACtert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOCOc1c(I)c2c(c3ccccc13)[C@H](COS(C)(=O)=O)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26INO7S/c1-21(2,3)30-20(24)23-10-13(11-29-31(5,25)26)16-14-8-6-7-9-15(14)19(28-12-27-4)17(22)18(16)23/h6-9,13H,10-12H2,1-5H3/t13-/m0/s1
InChIKeyPFYYDSAAIDKJHC-ZDUSSCGKSA-N
MW563.41 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 10940725) has the molecular formula C21H26INO7S and a molecular weight of 563.41 g/mol. Its IUPAC name is tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID10940725
Molecular FormulaC21H26INO7S
Molecular Weight563.41 g/mol
Exact Mass563.05
IUPAC Nametert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOCOc1c(I)c2c(c3ccccc13)[C@H](COS(C)(=O)=O)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26INO7S/c1-21(2,3)30-20(24)23-10-13(11-29-31(5,25)26)16-14-8-6-7-9-15(14)19(28-12-27-4)17(22)18(16)23/h6-9,13H,10-12H2,1-5H3/t13-/m0/s1
InChIKeyPFYYDSAAIDKJHC-ZDUSSCGKSA-N
XLogP4.24
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-fluoro-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 134879735
tert-butyl 4-bromo-1-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 73076594
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 142652721
tert-butyl 1-(acetyloxymethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 11279796
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 10940725) is tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is COCOc1c(I)c2c(c3ccccc13)[C@H](COS(C)(=O)=O)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is PFYYDSAAIDKJHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26INO7S/c1-21(2,3)30-20(24)23-10-13(11-29-31(5,25)26)16-14-8-6-7-9-15(14)19(28-12-27-4)17(22)18(16)23/h6-9,13H,10-12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 563.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-4-iodo-5-(methoxymethoxy)-1-(methylsulfonyloxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 10940725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).