1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C24H27N3O4 — CID 25329298

About 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 25329298) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 25329298
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: C[C@H]1Cc2ccccc2N1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C24H27N3O4/c1-17-14-18-6-2-3-7-19(18)27(17)15-23(28)25-10-12-26(13-11-25)24(29)22-16-30-20-8-4-5-9-21(20)31-22/h2-9,17,22H,10-16H2,1H3/t17-,22-/m0/s1
• InChIKey: AWVSOCMHFSMXPK-JTSKRJEESA-N
• XLogP: 1.95
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 25329298) is 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@H]1Cc2ccccc2N1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.

What is the InChIKey of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is AWVSOCMHFSMXPK-JTSKRJEESA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17-14-18-6-2-3-7-19(18)27(17)15-23(28)25-10-12-26(13-11-25)24(29)22-16-30-20-8-4-5-9-21(20)31-22/h2-9,17,22H,10-16H2,1H3/t17-,22-/m0/s1.

What are the key properties of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 25329298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).