tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate

C28H31N3O6S — CID 135279136

IUPACtert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(CNC(=O)OC(C)(C)C)cc2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C28H31N3O6S/c1-6-38(34,35)21-11-12-25(24(16-21)23-15-18(2)31(33)26-22(23)13-14-29-26)36-20-9-7-19(8-10-20)17-30-27(32)37-28(3,4)5/h7-16,33H,6,17H2,1-5H3,(H,30,32)
InChIKeyUXDNWVSCBBFNLH-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.81
Rot. Bonds7

About tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate (PubChem CID 135279136) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate
PubChem CID135279136
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Nametert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(CNC(=O)OC(C)(C)C)cc2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C28H31N3O6S/c1-6-38(34,35)21-11-12-25(24(16-21)23-15-18(2)31(33)26-22(23)13-14-29-26)36-20-9-7-19(8-10-20)17-30-27(32)37-28(3,4)5/h7-16,33H,6,17H2,1-5H3,(H,30,32)
InChIKeyUXDNWVSCBBFNLH-UHFFFAOYSA-N
XLogP5.81
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
CID 159521192
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[4-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563752
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
tert-butyl N-[[4-[[(2-methylpyridine-3-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 142274095
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate
CID 141280470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate (CID 135279136) is tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate is CCS(=O)(=O)c1ccc(Oc2ccc(CNC(=O)OC(C)(C)C)cc2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate?
The InChIKey is UXDNWVSCBBFNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-6-38(34,35)21-11-12-25(24(16-21)23-15-18(2)31(33)26-22(23)13-14-29-26)36-20-9-7-19(8-10-20)17-30-27(32)37-28(3,4)5/h7-16,33H,6,17H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate has a molecular weight of 537.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 135279136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).