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

C25H21N3O4 — CID 59700143

IUPAC[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OCO5)c3c2)c1)N1CCOCC1
InChIInChI=1S/C25H21N3O4/c29-25(28-6-8-30-9-7-28)18-3-1-2-16(10-18)19-11-20-21(14-27-24(20)26-13-19)17-4-5-22-23(12-17)32-15-31-22/h1-5,10-14H,6-9,15H2,(H,26,27)
InChIKeyDBAJYWPZPLQKLX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.10
Rot. Bonds3

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

[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59700143) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID59700143
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OCO5)c3c2)c1)N1CCOCC1
InChIInChI=1S/C25H21N3O4/c29-25(28-6-8-30-9-7-28)18-3-1-2-16(10-18)19-11-20-21(14-27-24(20)26-13-19)17-4-5-22-23(12-17)32-15-31-22/h1-5,10-14H,6-9,15H2,(H,26,27)
InChIKeyDBAJYWPZPLQKLX-UHFFFAOYSA-N
XLogP4.10
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (CID 59700143) is [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OCO5)c3c2)c1)N1CCOCC1.
What is the InChIKey of [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is DBAJYWPZPLQKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-25(28-6-8-30-9-7-28)18-3-1-2-16(10-18)19-11-20-21(14-27-24(20)26-13-19)17-4-5-22-23(12-17)32-15-31-22/h1-5,10-14H,6-9,15H2,(H,26,27).
What are the key properties of [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 427.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59700143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).