2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one

C23H21N3O2S — CID 22514217

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCc3ccccc32)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C23H21N3O2S/c1-15-22-21(17-8-3-5-10-19(17)29-22)23(28)26(24-15)13-6-11-20(27)25-14-12-16-7-2-4-9-18(16)25/h2-5,7-10H,6,11-14H2,1H3
InChIKeyQLBUGAKVFAKRKK-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.29
Rot. Bonds4

About 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514217) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514217
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCc3ccccc32)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C23H21N3O2S/c1-15-22-21(17-8-3-5-10-19(17)29-22)23(28)26(24-15)13-6-11-20(27)25-14-12-16-7-2-4-9-18(16)25/h2-5,7-10H,6,11-14H2,1H3
InChIKeyQLBUGAKVFAKRKK-UHFFFAOYSA-N
XLogP4.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one with MolForge

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Related Compounds

N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514279
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 22513961
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
CID 50794589
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
1,3-bis(2,3-dihydroindol-1-yl)propan-1-one
CID 109034718
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 47088436

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514217) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(CCCC(=O)N2CCc3ccccc32)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is QLBUGAKVFAKRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-22-21(17-8-3-5-10-19(17)29-22)23(28)26(24-15)13-6-11-20(27)25-14-12-16-7-2-4-9-18(16)25/h2-5,7-10H,6,11-14H2,1H3.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 403.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).