[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate

C21H21N3O6 — CID 4840906

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCC(OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O6/c1-14(21(27)23-13-11-15-4-2-3-5-18(15)23)30-19(25)10-12-22-20(26)16-6-8-17(9-7-16)24(28)29/h2-9,14H,10-13H2,1H3,(H,22,26)
InChIKeyVPRZOIANXSPBLK-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.24
Rot. Bonds7

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 4840906) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID4840906
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCC(OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O6/c1-14(21(27)23-13-11-15-4-2-3-5-18(15)23)30-19(25)10-12-22-20(26)16-6-8-17(9-7-16)24(28)29/h2-9,14H,10-13H2,1H3,(H,22,26)
InChIKeyVPRZOIANXSPBLK-UHFFFAOYSA-N
XLogP2.24
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.24
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] 4-nitrobenzoate
CID 7834867
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
[(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] 2-chloro-4-nitrobenzoate
CID 7718483
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29333294
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate
CID 46518997
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196346
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 41334892
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459055
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2661853

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 4840906) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate is CC(OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is VPRZOIANXSPBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-14(21(27)23-13-11-15-4-2-3-5-18(15)23)30-19(25)10-12-22-20(26)16-6-8-17(9-7-16)24(28)29/h2-9,14H,10-13H2,1H3,(H,22,26).
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 411.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 4840906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).