[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate

C21H21NO3 — CID 47003724

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)CC(C)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-14(16-8-4-3-5-9-16)12-20(24)25-13-19(23)21-15(2)22-18-11-7-6-10-17(18)21/h3-11,14,22H,12-13H2,1-2H3
InChIKeyYSQDXCVKOOKKKM-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.40
Rot. Bonds6

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate (PubChem CID 47003724) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
PubChem CID47003724
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)CC(C)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-14(16-8-4-3-5-9-16)12-20(24)25-13-19(23)21-15(2)22-18-11-7-6-10-17(18)21/h3-11,14,22H,12-13H2,1-2H3
InChIKeyYSQDXCVKOOKKKM-UHFFFAOYSA-N
XLogP4.40
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 40940484
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16958586
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 2412811
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2439471

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate (CID 47003724) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)CC(C)c1ccccc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
The InChIKey is YSQDXCVKOOKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(16-8-4-3-5-9-16)12-20(24)25-13-19(23)21-15(2)22-18-11-7-6-10-17(18)21/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate has a molecular weight of 335.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate is sourced from PubChem (CID 47003724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).