6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

C22H21N3O4 — CID 71278641

IUPAC6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCOCC1)OC(=Cc1c[nH]c3ncccc13)C2=O
InChIInChI=1S/C22H21N3O4/c1-27-18-5-4-16-20(26)19(11-14-12-24-22-15(14)3-2-6-23-22)29-21(16)17(18)13-25-7-9-28-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24)
InChIKeyTVHNBMBJJXXDLV-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.02
Rot. Bonds4

About 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 71278641) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID71278641
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCOCC1)OC(=Cc1c[nH]c3ncccc13)C2=O
InChIInChI=1S/C22H21N3O4/c1-27-18-5-4-16-20(26)19(11-14-12-24-22-15(14)3-2-6-23-22)29-21(16)17(18)13-25-7-9-28-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24)
InChIKeyTVHNBMBJJXXDLV-UHFFFAOYSA-N
XLogP3.02
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 71278641) is 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is COc1ccc2c(c1CN1CCOCC1)OC(=Cc1c[nH]c3ncccc13)C2=O.
What is the InChIKey of 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is TVHNBMBJJXXDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-18-5-4-16-20(26)19(11-14-12-24-22-15(14)3-2-6-23-22)29-21(16)17(18)13-25-7-9-28-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24).
What are the key properties of 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 391.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 71278641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).