[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

C25H27N3O5 — CID 100715460

IUPAC[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@H]3CCCN(C(=O)c4ccncc4)C3)ccc21
InChIInChI=1S/C25H27N3O5/c1-16(23(30)20-5-6-22-19(14-20)9-13-28(22)17(2)29)33-25(32)21-4-3-12-27(15-21)24(31)18-7-10-26-11-8-18/h5-8,10-11,14,16,21H,3-4,9,12-13,15H2,1-2H3/t16-,21+/m0/s1
InChIKeyVQUWWBWABJUYEL-HRAATJIYSA-N
MW449.51 g/mol
LogP2.66
Rot. Bonds5

About [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate (PubChem CID 100715460) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
PubChem CID100715460
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@H]3CCCN(C(=O)c4ccncc4)C3)ccc21
InChIInChI=1S/C25H27N3O5/c1-16(23(30)20-5-6-22-19(14-20)9-13-28(22)17(2)29)33-25(32)21-4-3-12-27(15-21)24(31)18-7-10-26-11-8-18/h5-8,10-11,14,16,21H,3-4,9,12-13,15H2,1-2H3/t16-,21+/m0/s1
InChIKeyVQUWWBWABJUYEL-HRAATJIYSA-N
XLogP2.66
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
ethyl 1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxylate
CID 47016940
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27351893
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 42922140
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
CID 97352665
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
CID 75455894
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 42896932
1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070559
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 42922170
methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 42922299

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate (CID 100715460) is [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate is CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@H]3CCCN(C(=O)c4ccncc4)C3)ccc21.
What is the InChIKey of [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is VQUWWBWABJUYEL-HRAATJIYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16(23(30)20-5-6-22-19(14-20)9-13-28(22)17(2)29)33-25(32)21-4-3-12-27(15-21)24(31)18-7-10-26-11-8-18/h5-8,10-11,14,16,21H,3-4,9,12-13,15H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 100715460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).