[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C23H26N2O5 — CID 8521044

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C23H26N2O5/c1-15(20(26)25-13-12-16-8-5-6-11-19(16)25)29-21(27)17-9-7-10-18(14-17)24-22(28)30-23(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyFPXKTSZMJWMEEC-HNNXBMFYSA-N
MW410.47 g/mol
LogP4.17
Rot. Bonds4

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8521044) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8521044
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C23H26N2O5/c1-15(20(26)25-13-12-16-8-5-6-11-19(16)25)29-21(27)17-9-7-10-18(14-17)24-22(28)30-23(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyFPXKTSZMJWMEEC-HNNXBMFYSA-N
XLogP4.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 42927970
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647011
[(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] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080808
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8521044) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is FPXKTSZMJWMEEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15(20(26)25-13-12-16-8-5-6-11-19(16)25)29-21(27)17-9-7-10-18(14-17)24-22(28)30-23(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 410.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8521044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).