[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate

C20H16N2O3 — CID 16522679

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16N2O3/c1-12-18(16-5-3-4-6-17(16)22-12)19(23)13(2)25-20(24)15-9-7-14(11-21)8-10-15/h3-10,13,22H,1-2H3
InChIKeyADTZOTBGBLSGOE-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.78
Rot. Bonds4

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 16522679) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID16522679
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16N2O3/c1-12-18(16-5-3-4-6-17(16)22-12)19(23)13(2)25-20(24)15-9-7-14(11-21)8-10-15/h3-10,13,22H,1-2H3
InChIKeyADTZOTBGBLSGOE-UHFFFAOYSA-N
XLogP3.78
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735021
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204266
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818423
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506315
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate (CID 16522679) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is ADTZOTBGBLSGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-12-18(16-5-3-4-6-17(16)22-12)19(23)13(2)25-20(24)15-9-7-14(11-21)8-10-15/h3-10,13,22H,1-2H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 332.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 16522679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).