[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

C20H19N3O6 — CID 9269586

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19N3O6/c1-13(20(26)22-10-9-14-5-2-3-8-17(14)22)29-18(24)12-21-19(25)15-6-4-7-16(11-15)23(27)28/h2-8,11,13H,9-10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyUHDUWDZXRRCSFL-ZDUSSCGKSA-N
MW397.39 g/mol
LogP1.85
Rot. Bonds6

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269586) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269586
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19N3O6/c1-13(20(26)22-10-9-14-5-2-3-8-17(14)22)29-18(24)12-21-19(25)15-6-4-7-16(11-15)23(27)28/h2-8,11,13H,9-10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyUHDUWDZXRRCSFL-ZDUSSCGKSA-N
XLogP1.85
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843515
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840906
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29333294
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718483
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269567
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363839
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 41334892

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (CID 9269586) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is C[C@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is UHDUWDZXRRCSFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-13(20(26)22-10-9-14-5-2-3-8-17(14)22)29-18(24)12-21-19(25)15-6-4-7-16(11-15)23(27)28/h2-8,11,13H,9-10,12H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 397.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).