[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

C22H23NO6 — CID 7758516

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-12-18(14-8-6-7-9-16(14)23-12)19(24)13(2)29-22(25)15-10-11-17(26-3)21(28-5)20(15)27-4/h6-11,13,23H,1-5H3/t13-/m0/s1
InChIKeyOXYCJOZCRXEPRZ-ZDUSSCGKSA-N
MW397.43 g/mol
LogP3.93
Rot. Bonds7

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (PubChem CID 7758516) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
PubChem CID7758516
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-12-18(14-8-6-7-9-16(14)23-12)19(24)13(2)29-22(25)15-10-11-17(26-3)21(28-5)20(15)27-4/h6-11,13,23H,1-5H3/t13-/m0/s1
InChIKeyOXYCJOZCRXEPRZ-ZDUSSCGKSA-N
XLogP3.93
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362881
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 7599860
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381980
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30825015
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (CID 7758516) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(OC)c1OC.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The InChIKey is OXYCJOZCRXEPRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12-18(14-8-6-7-9-16(14)23-12)19(24)13(2)29-22(25)15-10-11-17(26-3)21(28-5)20(15)27-4/h6-11,13,23H,1-5H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 7758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).