[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

C18H16Cl2N2O3 — CID 7864788

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16Cl2N2O3/c1-10(17(23)22-7-6-11-4-2-3-5-15(11)22)25-18(24)13-8-12(19)9-14(20)16(13)21/h2-5,8-10H,6-7,21H2,1H3/t10-/m0/s1
InChIKeyPIBXJJPVNRACNY-JTQLQIEISA-N
MW379.24 g/mol
LogP3.71
Rot. Bonds3

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (PubChem CID 7864788) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
PubChem CID7864788
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16Cl2N2O3/c1-10(17(23)22-7-6-11-4-2-3-5-15(11)22)25-18(24)13-8-12(19)9-14(20)16(13)21/h2-5,8-10H,6-7,21H2,1H3/t10-/m0/s1
InChIKeyPIBXJJPVNRACNY-JTQLQIEISA-N
XLogP3.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(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] 2-amino-4-chlorobenzoate
CID 2661506
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 2661609
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540390
[(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] 2,5-dimethylbenzoate
CID 2661581
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[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-benzoylbenzoate
CID 2661465
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 16537968

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (CID 7864788) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is PIBXJJPVNRACNY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-10(17(23)22-7-6-11-4-2-3-5-15(11)22)25-18(24)13-8-12(19)9-14(20)16(13)21/h2-5,8-10H,6-7,21H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 379.24 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 7864788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).