7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one

C19H17NO3S — CID 54763246

IUPAC7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one
SMILESCC1CC(=O)c2c1c1cc(-c3scc4c3OCCO4)ccc1n2C
InChIInChI=1S/C19H17NO3S/c1-10-7-14(21)17-16(10)12-8-11(3-4-13(12)20(17)2)19-18-15(9-24-19)22-5-6-23-18/h3-4,8-10H,5-7H2,1-2H3
InChIKeyKPLPKMVHYGUHBF-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.37
Rot. Bonds1

About 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one

7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one (PubChem CID 54763246) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one.

Molecular Properties

Compound Name7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one
PubChem CID54763246
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one
SMILESCC1CC(=O)c2c1c1cc(-c3scc4c3OCCO4)ccc1n2C
InChIInChI=1S/C19H17NO3S/c1-10-7-14(21)17-16(10)12-8-11(3-4-13(12)20(17)2)19-18-15(9-24-19)22-5-6-23-18/h3-4,8-10H,5-7H2,1-2H3
InChIKeyKPLPKMVHYGUHBF-UHFFFAOYSA-N
XLogP4.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one?
The IUPAC name of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one (CID 54763246) is 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one.
What is the SMILES notation for 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one?
The canonical SMILES for 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one is CC1CC(=O)c2c1c1cc(-c3scc4c3OCCO4)ccc1n2C.
What is the InChIKey of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one?
The InChIKey is KPLPKMVHYGUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-10-7-14(21)17-16(10)12-8-11(3-4-13(12)20(17)2)19-18-15(9-24-19)22-5-6-23-18/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one?
7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one has a molecular weight of 339.42 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-1,2-dihydrocyclopenta[b]indol-3-one is sourced from PubChem (CID 54763246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).