2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

C21H22FN3O3 — CID 32522716

IUPAC2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C21H22FN3O3/c1-13-18-16(6-3-7-17(18)26)23-19(13)21(28)25-10-8-24(9-11-25)20(27)14-4-2-5-15(22)12-14/h2,4-5,12,23H,3,6-11H2,1H3
InChIKeyYFYNFJQXESGBCR-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.58
Rot. Bonds2

About 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 32522716) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID32522716
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C21H22FN3O3/c1-13-18-16(6-3-7-17(18)26)23-19(13)21(28)25-10-8-24(9-11-25)20(27)14-4-2-5-15(22)12-14/h2,4-5,12,23H,3,6-11H2,1H3
InChIKeyYFYNFJQXESGBCR-UHFFFAOYSA-N
XLogP2.58
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one with MolForge

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 51292516
3-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
CID 47006849
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 17472682
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 31137344
3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 38504479
3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 34740755
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32523344
2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 35814605
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (CID 32522716) is 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is YFYNFJQXESGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-18-16(6-3-7-17(18)26)23-19(13)21(28)25-10-8-24(9-11-25)20(27)14-4-2-5-15(22)12-14/h2,4-5,12,23H,3,6-11H2,1H3.
What are the key properties of 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 383.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 32522716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).