[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate

C25H27N3O6 — CID 42922140

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C25H27N3O6/c1-16(24(30)19-6-8-21-18(14-19)10-13-27(21)17(2)29)34-25(31)20-7-9-22(23(15-20)28(32)33)26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H3
InChIKeyLERGGWKDQGOEMP-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.92
Rot. Bonds6

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 42922140) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID42922140
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C25H27N3O6/c1-16(24(30)19-6-8-21-18(14-19)10-13-27(21)17(2)29)34-25(31)20-7-9-22(23(15-20)28(32)33)26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H3
InChIKeyLERGGWKDQGOEMP-UHFFFAOYSA-N
XLogP3.92
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate (CID 42922140) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is LERGGWKDQGOEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-16(24(30)19-6-8-21-18(14-19)10-13-27(21)17(2)29)34-25(31)20-7-9-22(23(15-20)28(32)33)26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 465.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 42922140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).