ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C21H23N3O5 — CID 59151348

IUPACethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(Oc3ccc(NC(=O)OC(C)(C)C)cc3)ccnc2[nH]1
InChIInChI=1S/C21H23N3O5/c1-5-27-19(25)16-12-15-17(10-11-22-18(15)24-16)28-14-8-6-13(7-9-14)23-20(26)29-21(2,3)4/h6-12H,5H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyYYPOMVOBSUNOJT-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.88
Rot. Bonds5

About ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 59151348) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID59151348
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(Oc3ccc(NC(=O)OC(C)(C)C)cc3)ccnc2[nH]1
InChIInChI=1S/C21H23N3O5/c1-5-27-19(25)16-12-15-17(10-11-22-18(15)24-16)28-14-8-6-13(7-9-14)23-20(26)29-21(2,3)4/h6-12H,5H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyYYPOMVOBSUNOJT-UHFFFAOYSA-N
XLogP4.88
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 46900574
trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
CID 58917187
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
CID 135261196
tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
CID 25111498
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 59151348) is ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(Oc3ccc(NC(=O)OC(C)(C)C)cc3)ccnc2[nH]1.
What is the InChIKey of ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is YYPOMVOBSUNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-5-27-19(25)16-12-15-17(10-11-22-18(15)24-16)28-14-8-6-13(7-9-14)23-20(26)29-21(2,3)4/h6-12H,5H2,1-4H3,(H,22,24)(H,23,26).
What are the key properties of ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 59151348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).