methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate

C16H19NO4 — CID 82347199

IUPACmethyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C16H19NO4/c1-10-8-13-9-12(15(19)6-7-16(20)21-3)4-5-14(13)17(10)11(2)18/h4-5,9-10H,6-8H2,1-3H3
InChIKeyZQVUALJMJHJFNU-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.12
Rot. Bonds4

About methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate

methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate (PubChem CID 82347199) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
PubChem CID82347199
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C16H19NO4/c1-10-8-13-9-12(15(19)6-7-16(20)21-3)4-5-14(13)17(10)11(2)18/h4-5,9-10H,6-8H2,1-3H3
InChIKeyZQVUALJMJHJFNU-UHFFFAOYSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352099
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
CID 82322881
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate
CID 22633597
4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82259137
4-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82341110
3-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47027015
1-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 51872140
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408
dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
CID 131842012

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate (CID 82347199) is methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc2c(c1)CC(C)N2C(C)=O.
What is the InChIKey of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate?
The InChIKey is ZQVUALJMJHJFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-8-13-9-12(15(19)6-7-16(20)21-3)4-5-14(13)17(10)11(2)18/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate?
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate has a molecular weight of 289.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate is sourced from PubChem (CID 82347199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).