[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C21H22ClNO5 — CID 7681204

IUPAC[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc(Cl)c1OC
InChIInChI=1S/C21H22ClNO5/c1-12-9-14-7-5-6-8-17(14)23(12)20(24)13(2)28-21(25)15-10-16(22)19(27-4)18(11-15)26-3/h5-8,10-13H,9H2,1-4H3/t12-,13-/m0/s1
InChIKeyAMOXGTJLSKVMEQ-STQMWFEESA-N
MW403.86 g/mol
LogP3.88
Rot. Bonds5

About [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681204) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681204
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc(Cl)c1OC
InChIInChI=1S/C21H22ClNO5/c1-12-9-14-7-5-6-8-17(14)23(12)20(24)13(2)28-21(25)15-10-16(22)19(27-4)18(11-15)26-3/h5-8,10-13H,9H2,1-4H3/t12-,13-/m0/s1
InChIKeyAMOXGTJLSKVMEQ-STQMWFEESA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645917
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645911
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213830
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(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] 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] 3,4-diethoxybenzoate
CID 7381891
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765003

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7681204) is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is AMOXGTJLSKVMEQ-STQMWFEESA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-12-9-14-7-5-6-8-17(14)23(12)20(24)13(2)28-21(25)15-10-16(22)19(27-4)18(11-15)26-3/h5-8,10-13H,9H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 403.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).