4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C22H17NO4 — CID 165394315

IUPAC4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc5[nH]ccc5c4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C22H17NO4/c1-25-18-9-14-8-15-11-27-22(24)21(15)20(16(14)10-19(18)26-2)13-3-4-17-12(7-13)5-6-23-17/h3-10,23H,11H2,1-2H3
InChIKeyMIEONDUSINMZAV-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.68
Rot. Bonds3

About 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394315) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394315
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc5[nH]ccc5c4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C22H17NO4/c1-25-18-9-14-8-15-11-27-22(24)21(15)20(16(14)10-19(18)26-2)13-3-4-17-12(7-13)5-6-23-17/h3-10,23H,11H2,1-2H3
InChIKeyMIEONDUSINMZAV-UHFFFAOYSA-N
XLogP4.68
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394315) is 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc5[nH]ccc5c4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is MIEONDUSINMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-25-18-9-14-8-15-11-27-22(24)21(15)20(16(14)10-19(18)26-2)13-3-4-17-12(7-13)5-6-23-17/h3-10,23H,11H2,1-2H3.
What are the key properties of 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 359.38 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).