[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

C21H21NO6 — CID 8013162

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H21NO6/c1-12(19(23)15-11-22-16-8-6-5-7-14(15)16)28-21(24)13-9-17(25-2)20(27-4)18(10-13)26-3/h5-12,22H,1-4H3/t12-/m0/s1
InChIKeyLAHUJHIIVARHFZ-LBPRGKRZSA-N
MW383.40 g/mol
LogP3.62
Rot. Bonds7

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 8013162) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID8013162
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H21NO6/c1-12(19(23)15-11-22-16-8-6-5-7-14(15)16)28-21(24)13-9-17(25-2)20(27-4)18(10-13)26-3/h5-12,22H,1-4H3/t12-/m0/s1
InChIKeyLAHUJHIIVARHFZ-LBPRGKRZSA-N
XLogP3.62
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903355
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753077
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387014
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 166179660
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41379117
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 8013162) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is LAHUJHIIVARHFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12(19(23)15-11-22-16-8-6-5-7-14(15)16)28-21(24)13-9-17(25-2)20(27-4)18(10-13)26-3/h5-12,22H,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 383.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).