[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate

C25H21NO4 — CID 2661465

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H21NO4/c1-17(24(28)26-16-15-18-9-5-8-14-22(18)26)30-25(29)21-13-7-6-12-20(21)23(27)19-10-3-2-4-11-19/h2-14,17H,15-16H2,1H3/t17-/m0/s1
InChIKeyDUHPTIHIFATAHH-KRWDZBQOSA-N
MW399.45 g/mol
LogP4.05
Rot. Bonds5

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate (PubChem CID 2661465) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
PubChem CID2661465
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H21NO4/c1-17(24(28)26-16-15-18-9-5-8-14-22(18)26)30-25(29)21-13-7-6-12-20(21)23(27)19-10-3-2-4-11-19/h2-14,17H,15-16H2,1H3/t17-/m0/s1
InChIKeyDUHPTIHIFATAHH-KRWDZBQOSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate with MolForge

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540390
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809519
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 42887043
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
2-(4-benzoylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4878962
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2661581
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 4876669

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate (CID 2661465) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate is C[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The InChIKey is DUHPTIHIFATAHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21NO4/c1-17(24(28)26-16-15-18-9-5-8-14-22(18)26)30-25(29)21-13-7-6-12-20(21)23(27)19-10-3-2-4-11-19/h2-14,17H,15-16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate has a molecular weight of 399.45 g/mol, XLogP of 4.05, 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)-1-oxopropan-2-yl] 2-benzoylbenzoate is sourced from PubChem (CID 2661465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).