methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate

C21H20N2O5 — CID 90655092

IUPACmethyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1
InChIInChI=1S/C21H20N2O5/c1-21(26,13-28-16-8-6-14(7-9-16)19(24)27-2)20(25)23-11-10-17-15(12-22)4-3-5-18(17)23/h3-9,26H,10-11,13H2,1-2H3/t21-/m0/s1
InChIKeyGCUMDODJOAYRHG-NRFANRHFSA-N
MW380.40 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate

methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate (PubChem CID 90655092) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate
PubChem CID90655092
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1
InChIInChI=1S/C21H20N2O5/c1-21(26,13-28-16-8-6-14(7-9-16)19(24)27-2)20(25)23-11-10-17-15(12-22)4-3-5-18(17)23/h3-9,26H,10-11,13H2,1-2H3/t21-/m0/s1
InChIKeyGCUMDODJOAYRHG-NRFANRHFSA-N
XLogP2.06
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate?
The IUPAC name of methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate (CID 90655092) is methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate is COC(=O)c1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1.
What is the InChIKey of methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate?
The InChIKey is GCUMDODJOAYRHG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-21(26,13-28-16-8-6-14(7-9-16)19(24)27-2)20(25)23-11-10-17-15(12-22)4-3-5-18(17)23/h3-9,26H,10-11,13H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate?
methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-(4-cyano-2,3-dihydroindol-1-yl)-2-hydroxy-2-methyl-3-oxopropoxy]benzoate is sourced from PubChem (CID 90655092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).