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

C19H17ClN2O5 — CID 7765003

IUPAC[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C19H17ClN2O5/c1-11-9-13-5-3-4-6-16(13)21(11)18(23)12(2)27-19(24)14-7-8-15(20)17(10-14)22(25)26/h3-8,10-12H,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyXBHOXEODCFHLMA-NWDGAFQWSA-N
MW388.81 g/mol
LogP3.77
Rot. Bonds4

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

[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 7765003) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID7765003
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C19H17ClN2O5/c1-11-9-13-5-3-4-6-16(13)21(11)18(23)12(2)27-19(24)14-7-8-15(20)17(10-14)22(25)26/h3-8,10-12H,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyXBHOXEODCFHLMA-NWDGAFQWSA-N
XLogP3.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.77
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'}

Analyze [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate with MolForge

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Related Compounds

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785860
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785859
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650438
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7381891
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681204
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7871839
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 7765003) is [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is XBHOXEODCFHLMA-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-11-9-13-5-3-4-6-16(13)21(11)18(23)12(2)27-19(24)14-7-8-15(20)17(10-14)22(25)26/h3-8,10-12H,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 388.81 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7765003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).