[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone

C25H21N3O5 — CID 59699723

IUPAC[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2cnc3[nH]cc(-c4cccc5c4OCO5)c3c2)ccc1O)N1CCOCC1
InChIInChI=1S/C25H21N3O5/c29-21-5-4-15(10-19(21)25(30)28-6-8-31-9-7-28)16-11-18-20(13-27-24(18)26-12-16)17-2-1-3-22-23(17)33-14-32-22/h1-5,10-13,29H,6-9,14H2,(H,26,27)
InChIKeyGDMRRABLFJTHKW-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.80
Rot. Bonds3

About [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone

[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone (PubChem CID 59699723) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone
PubChem CID59699723
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2cnc3[nH]cc(-c4cccc5c4OCO5)c3c2)ccc1O)N1CCOCC1
InChIInChI=1S/C25H21N3O5/c29-21-5-4-15(10-19(21)25(30)28-6-8-31-9-7-28)16-11-18-20(13-27-24(18)26-12-16)17-2-1-3-22-23(17)33-14-32-22/h1-5,10-13,29H,6-9,14H2,(H,26,27)
InChIKeyGDMRRABLFJTHKW-UHFFFAOYSA-N
XLogP3.80
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59700143
morpholin-4-yl-[3-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methanone
CID 59699864
2-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-morpholin-4-ylethanone
CID 134807265
[3-[3-(5-chloro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59699915
5-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxybenzamide
CID 44554851
[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 70960684
4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602971
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 59700024
[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 11661380
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate
CID 71055110

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone (CID 59699723) is [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone is O=C(c1cc(-c2cnc3[nH]cc(-c4cccc5c4OCO5)c3c2)ccc1O)N1CCOCC1.
What is the InChIKey of [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is GDMRRABLFJTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-21-5-4-15(10-19(21)25(30)28-6-8-31-9-7-28)16-11-18-20(13-27-24(18)26-12-16)17-2-1-3-22-23(17)33-14-32-22/h1-5,10-13,29H,6-9,14H2,(H,26,27).
What are the key properties of [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone?
[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 443.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59699723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).