[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

C20H21N3O5 — CID 41334892

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O5/c1-13(19(24)22-11-10-14-6-4-5-7-17(14)22)28-20(25)16-12-15(23(26)27)8-9-18(16)21(2)3/h4-9,12-13H,10-11H2,1-3H3/t13-/m1/s1
InChIKeyKEEFDWQNRNTSIQ-CYBMUJFWSA-N
MW383.40 g/mol
LogP2.80
Rot. Bonds5

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 41334892) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID41334892
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O5/c1-13(19(24)22-11-10-14-6-4-5-7-17(14)22)28-20(25)16-12-15(23(26)27)8-9-18(16)21(2)3/h4-9,12-13H,10-11H2,1-3H3/t13-/m1/s1
InChIKeyKEEFDWQNRNTSIQ-CYBMUJFWSA-N
XLogP2.80
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718483
[(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] 5-nitrothiophene-2-carboxylate
CID 7459055
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684734
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(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] benzoate
CID 2661512
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 4876669
[(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-benzoylbenzoate
CID 2661465
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840906

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (CID 41334892) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is KEEFDWQNRNTSIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13(19(24)22-11-10-14-6-4-5-7-17(14)22)28-20(25)16-12-15(23(26)27)8-9-18(16)21(2)3/h4-9,12-13H,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 41334892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).