[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate

C23H25N3O4 — CID 101192189

IUPAC[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate
SMILESO=C(CCC(=O)N1CCN(c2ccccc2)CC1)OC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H25N3O4/c27-21(25-16-14-24(15-17-25)19-7-2-1-3-8-19)10-11-22(28)30-23(29)26-13-12-18-6-4-5-9-20(18)26/h1-9H,10-17H2
InChIKeyZMQVXTAHZDJIBW-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.84
Rot. Bonds4

About [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate

[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate (PubChem CID 101192189) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate
PubChem CID101192189
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate
SMILESO=C(CCC(=O)N1CCN(c2ccccc2)CC1)OC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H25N3O4/c27-21(25-16-14-24(15-17-25)19-7-2-1-3-8-19)10-11-22(28)30-23(29)26-13-12-18-6-4-5-9-20(18)26/h1-9H,10-17H2
InChIKeyZMQVXTAHZDJIBW-UHFFFAOYSA-N
XLogP2.84
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate
CID 101192186
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 9329012
bromo 2,3-dihydroindole-1-carboxylate
CID 140683815
1-(2,3-dihydroindol-1-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4818334
1-(2,3-dihydroindol-1-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 30099955
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate
CID 87348446
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate?
The IUPAC name of [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate (CID 101192189) is [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate?
The canonical SMILES for [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate is O=C(CCC(=O)N1CCN(c2ccccc2)CC1)OC(=O)N1CCc2ccccc21.
What is the InChIKey of [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate?
The InChIKey is ZMQVXTAHZDJIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-21(25-16-14-24(15-17-25)19-7-2-1-3-8-19)10-11-22(28)30-23(29)26-13-12-18-6-4-5-9-20(18)26/h1-9H,10-17H2.
What are the key properties of [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate?
[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 101192189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).