[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

C18H15ClN2O5 — CID 7718483

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H15ClN2O5/c1-11(17(22)20-9-8-12-4-2-3-5-16(12)20)26-18(23)14-7-6-13(21(24)25)10-15(14)19/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyBSAAAQDVGZTAOV-LLVKDONJSA-N
MW374.78 g/mol
LogP3.38
Rot. Bonds4

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 7718483) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID7718483
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H15ClN2O5/c1-11(17(22)20-9-8-12-4-2-3-5-16(12)20)26-18(23)14-7-6-13(21(24)25)10-15(14)19/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyBSAAAQDVGZTAOV-LLVKDONJSA-N
XLogP3.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(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] 2-chlorobenzoate
CID 2078561
[(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] 2,5-dichlorobenzoate
CID 2661564
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 2661609
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 2661506
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864788
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459055
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 4876669
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (CID 7718483) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is BSAAAQDVGZTAOV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-11(17(22)20-9-8-12-4-2-3-5-16(12)20)26-18(23)14-7-6-13(21(24)25)10-15(14)19/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 374.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).