(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C23H28FN3O2 — CID 8774476

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)N3CCc4ccccc43)CC2)cc1F
InChIInChI=1S/C23H28FN3O2/c1-17(23(28)27-10-9-19-5-3-4-6-21(19)27)26-13-11-25(12-14-26)16-18-7-8-22(29-2)20(24)15-18/h3-8,15,17H,9-14,16H2,1-2H3/t17-/m0/s1
InChIKeyDFNQYPJDOKEEJE-KRWDZBQOSA-N
MW397.49 g/mol
LogP2.93
Rot. Bonds5

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 8774476) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID8774476
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)N3CCc4ccccc43)CC2)cc1F
InChIInChI=1S/C23H28FN3O2/c1-17(23(28)27-10-9-19-5-3-4-6-21(19)27)26-13-11-25(12-14-26)16-18-7-8-22(29-2)20(24)15-18/h3-8,15,17H,9-14,16H2,1-2H3/t17-/m0/s1
InChIKeyDFNQYPJDOKEEJE-KRWDZBQOSA-N
XLogP2.93
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]propan-1-one
CID 78851365
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-one
CID 39948944
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethylpiperazin-1-yl)propan-1-one
CID 1439229
1-(2,6-dimethylmorpholin-4-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 51199757
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 45356192
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 9357373
(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 8774474
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 8721161
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24616750
(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 9451586
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 8774476) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN([C@@H](C)C(=O)N3CCc4ccccc43)CC2)cc1F.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is DFNQYPJDOKEEJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-17(23(28)27-10-9-19-5-3-4-6-21(19)27)26-13-11-25(12-14-26)16-18-7-8-22(29-2)20(24)15-18/h3-8,15,17H,9-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 397.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 8774476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).