3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C22H26N4O4S — CID 3239374

IUPAC3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C22H26N4O4S/c1-17(27)26-10-7-18-16-19(5-6-20(18)26)31(29,30)15-8-22(28)25-13-11-24(12-14-25)21-4-2-3-9-23-21/h2-6,9,16H,7-8,10-15H2,1H3
InChIKeyNTPODSSFPVPZGV-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.50
Rot. Bonds5

About 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 3239374) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID3239374
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C22H26N4O4S/c1-17(27)26-10-7-18-16-19(5-6-20(18)26)31(29,30)15-8-22(28)25-13-11-24(12-14-25)21-4-2-3-9-23-21/h2-6,9,16H,7-8,10-15H2,1H3
InChIKeyNTPODSSFPVPZGV-UHFFFAOYSA-N
XLogP1.50
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 3239374) is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is NTPODSSFPVPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-17(27)26-10-7-18-16-19(5-6-20(18)26)31(29,30)15-8-22(28)25-13-11-24(12-14-25)21-4-2-3-9-23-21/h2-6,9,16H,7-8,10-15H2,1H3.
What are the key properties of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 442.54 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 3239374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).