[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate

C21H21NO5 — CID 55325807

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cc(OC)c1C
InChIInChI=1S/C21H21NO5/c1-12-18(25-3)9-14(10-19(12)26-4)21(24)27-13(2)20(23)16-11-22-17-8-6-5-7-15(16)17/h5-11,13,22H,1-4H3
InChIKeyYLNCYDSYVNWNLZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.92
Rot. Bonds6

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

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate (PubChem CID 55325807) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
PubChem CID55325807
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cc(OC)c1C
InChIInChI=1S/C21H21NO5/c1-12-18(25-3)9-14(10-19(12)26-4)21(24)27-13(2)20(23)16-11-22-17-8-6-5-7-15(16)17/h5-11,13,22H,1-4H3
InChIKeyYLNCYDSYVNWNLZ-UHFFFAOYSA-N
XLogP3.92
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
[(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
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate (CID 55325807) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate is COc1cc(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cc(OC)c1C.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The InChIKey is YLNCYDSYVNWNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-12-18(25-3)9-14(10-19(12)26-4)21(24)27-13(2)20(23)16-11-22-17-8-6-5-7-15(16)17/h5-11,13,22H,1-4H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 367.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 55325807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).