[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

C18H17ClN2O3 — CID 2661506

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17ClN2O3/c1-11(24-18(23)14-7-6-13(19)10-15(14)20)17(22)21-9-8-12-4-2-3-5-16(12)21/h2-7,10-11H,8-9,20H2,1H3/t11-/m0/s1
InChIKeyIJRBKULZXPEQOQ-NSHDSACASA-N
MW344.80 g/mol
LogP3.06
Rot. Bonds3

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 2661506) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID2661506
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17ClN2O3/c1-11(24-18(23)14-7-6-13(19)10-15(14)20)17(22)21-9-8-12-4-2-3-5-16(12)21/h2-7,10-11H,8-9,20H2,1H3/t11-/m0/s1
InChIKeyIJRBKULZXPEQOQ-NSHDSACASA-N
XLogP3.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.06
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-amino-3,5-dichlorobenzoate
CID 7864788
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540390
[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] 5-bromo-2-chlorobenzoate
CID 2661609
[(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
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 2661465
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 2661506) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1N)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is IJRBKULZXPEQOQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11(24-18(23)14-7-6-13(19)10-15(14)20)17(22)21-9-8-12-4-2-3-5-16(12)21/h2-7,10-11H,8-9,20H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 344.80 g/mol, XLogP of 3.06, 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-4-chlorobenzoate is sourced from PubChem (CID 2661506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).