tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

C19H27N3O6S — CID 164945809

IUPACtert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCOCC(=O)CCS(=O)(=O)c1ccc2[nH]c(CN(C)C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(24)22(4)11-13-10-16-15(20-13)6-7-17(21-16)29(25,26)9-8-14(23)12-27-5/h6-7,10,20H,8-9,11-12H2,1-5H3
InChIKeyFDIIBPSTFTYVTD-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.31
Rot. Bonds8

About tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 164945809) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
PubChem CID164945809
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Nametert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCOCC(=O)CCS(=O)(=O)c1ccc2[nH]c(CN(C)C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(24)22(4)11-13-10-16-15(20-13)6-7-17(21-16)29(25,26)9-8-14(23)12-27-5/h6-7,10,20H,8-9,11-12H2,1-5H3
InChIKeyFDIIBPSTFTYVTD-UHFFFAOYSA-N
XLogP2.31
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid
CID 155390105
tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 155401770
tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945823
tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945822
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
CID 164881466
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
tert-butyl N-methyl-N-[(3-oxo-2-pentan-3-yl-1H-pyrazol-5-yl)methyl]carbamate
CID 123459626
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 23061773
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 164945809) is tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is COCC(=O)CCS(=O)(=O)c1ccc2[nH]c(CN(C)C(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is FDIIBPSTFTYVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-19(2,3)28-18(24)22(4)11-13-10-16-15(20-13)6-7-17(21-16)29(25,26)9-8-14(23)12-27-5/h6-7,10,20H,8-9,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 425.51 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164945809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).