4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid

C16H20N2O4 — CID 82322881

IUPAC4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C16H20N2O4/c1-9-6-12-7-11(4-5-14(12)18(9)10(2)19)16(22)13(17-3)8-15(20)21/h4-5,7,9,13,17H,6,8H2,1-3H3,(H,20,21)
InChIKeyDUUHYRBGZUHMTE-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.23
Rot. Bonds5

About 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid

4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid (PubChem CID 82322881) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
PubChem CID82322881
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C16H20N2O4/c1-9-6-12-7-11(4-5-14(12)18(9)10(2)19)16(22)13(17-3)8-15(20)21/h4-5,7,9,13,17H,6,8H2,1-3H3,(H,20,21)
InChIKeyDUUHYRBGZUHMTE-UHFFFAOYSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347199
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82258673
2-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82341096
2-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl-methylamino]acetic acid
CID 92863762
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
CID 24789979
1-[5-(2-aminopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341066
2-chloro-1-[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259056
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352099
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
2-chloro-1-[1-(2-methoxyacetyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259058
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 46282650

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid (CID 82322881) is 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid is CNC(CC(=O)O)C(=O)c1ccc2c(c1)CC(C)N2C(C)=O.
What is the InChIKey of 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is DUUHYRBGZUHMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9-6-12-7-11(4-5-14(12)18(9)10(2)19)16(22)13(17-3)8-15(20)21/h4-5,7,9,13,17H,6,8H2,1-3H3,(H,20,21).
What are the key properties of 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid?
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).