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

C21H21N3O6 — CID 7843515

IUPAC[(2S)-1-[(2R)-2-methyl-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)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C21H21N3O6/c1-13-10-15-6-3-4-9-18(15)23(13)21(27)14(2)30-19(25)12-22-20(26)16-7-5-8-17(11-16)24(28)29/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,26)/t13-,14+/m1/s1
InChIKeyMQPIRLSTRWDJAL-KGLIPLIRSA-N
MW411.41 g/mol
LogP2.23
Rot. Bonds6

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

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7843515) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7843515
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[(2S)-1-[(2R)-2-methyl-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)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C21H21N3O6/c1-13-10-15-6-3-4-9-18(15)23(13)21(27)14(2)30-19(25)12-22-20(26)16-7-5-8-17(11-16)24(28)29/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,26)/t13-,14+/m1/s1
InChIKeyMQPIRLSTRWDJAL-KGLIPLIRSA-N
XLogP2.23
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.23
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

[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate
CID 3898552
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734554
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
CID 60599573
[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
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852595
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765003
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874744
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7843515) is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-[(2R)-2-methyl-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)N1c2ccccc2C[C@H]1C.
What is the InChIKey of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is MQPIRLSTRWDJAL-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-13-10-15-6-3-4-9-18(15)23(13)21(27)14(2)30-19(25)12-22-20(26)16-7-5-8-17(11-16)24(28)29/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,26)/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 411.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7843515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).