2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one

C27H28FN5O3 — CID 95067895

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one (PubChem CID 95067895) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one
• PubChem CID: 95067895
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one
• SMILES: C[C@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C27H28FN5O3/c1-19-18-20-4-2-3-5-24(20)33(19)27(36)23-10-11-26(35)32(29-23)13-12-25(34)31-16-14-30(15-17-31)22-8-6-21(28)7-9-22/h2-11,19H,12-18H2,1H3/t19-/m0/s1
• InChIKey: YHOXIRYNBDVPPV-IBGZPJMESA-N
• XLogP: 2.71
• TPSA: 78.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one (CID 95067895) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one.

What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one is C[C@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1.

What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

The InChIKey is YHOXIRYNBDVPPV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-19-18-20-4-2-3-5-24(20)33(19)27(36)23-10-11-26(35)32(29-23)13-12-25(34)31-16-14-30(15-17-31)22-8-6-21(28)7-9-22/h2-11,19H,12-18H2,1H3/t19-/m0/s1.

What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one?

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one has a molecular weight of 489.55 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 95067895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).