5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide

C19H28N4O5S — CID 169491437

IUPAC5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide
SMILESCOC1CC2C(=O)NNC(Cc3ccc4c(c3)CCN4S(N)(=O)=O)C2CC1OC
InChIInChI=1S/C19H28N4O5S/c1-27-17-9-13-14(10-18(17)28-2)19(24)22-21-15(13)8-11-3-4-16-12(7-11)5-6-23(16)29(20,25)26/h3-4,7,13-15,17-18,21H,5-6,8-10H2,1-2H3,(H,22,24)(H2,20,25,26)
InChIKeyGEMAYXWOLXRQDH-UHFFFAOYSA-N
MW424.52 g/mol
LogP-0.15
Rot. Bonds5

About 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide

5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide (PubChem CID 169491437) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide.

Molecular Properties

Compound Name5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide
PubChem CID169491437
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide
SMILESCOC1CC2C(=O)NNC(Cc3ccc4c(c3)CCN4S(N)(=O)=O)C2CC1OC
InChIInChI=1S/C19H28N4O5S/c1-27-17-9-13-14(10-18(17)28-2)19(24)22-21-15(13)8-11-3-4-16-12(7-11)5-6-23(16)29(20,25)26/h3-4,7,13-15,17-18,21H,5-6,8-10H2,1-2H3,(H,22,24)(H2,20,25,26)
InChIKeyGEMAYXWOLXRQDH-UHFFFAOYSA-N
XLogP-0.15
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide?
The IUPAC name of 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide (CID 169491437) is 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide.
What is the SMILES notation for 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide?
The canonical SMILES for 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide is COC1CC2C(=O)NNC(Cc3ccc4c(c3)CCN4S(N)(=O)=O)C2CC1OC.
What is the InChIKey of 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide?
The InChIKey is GEMAYXWOLXRQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-27-17-9-13-14(10-18(17)28-2)19(24)22-21-15(13)8-11-3-4-16-12(7-11)5-6-23(16)29(20,25)26/h3-4,7,13-15,17-18,21H,5-6,8-10H2,1-2H3,(H,22,24)(H2,20,25,26).
What are the key properties of 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide?
5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide has a molecular weight of 424.52 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxy-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]-2,3-dihydroindole-1-sulfonamide is sourced from PubChem (CID 169491437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).