1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid

C20H21NO4 — CID 120977558

IUPAC1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCC(Oc1cccc(C)c1)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-3-18(25-14-8-6-7-13(2)11-14)19(22)21-12-16(20(23)24)15-9-4-5-10-17(15)21/h4-11,16,18H,3,12H2,1-2H3,(H,23,24)
InChIKeyMAXWRMKVIGCCJU-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120977558) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120977558
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCC(Oc1cccc(C)c1)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-3-18(25-14-8-6-7-13(2)11-14)19(22)21-12-16(20(23)24)15-9-4-5-10-17(15)21/h4-11,16,18H,3,12H2,1-2H3,(H,23,24)
InChIKeyMAXWRMKVIGCCJU-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564963
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
2-(3-methylphenoxy)butanoic acid
CID 4778922
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691226
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 43904563
1-[2-(2-methoxy-5-methylphenyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691732
1-(3-aminopiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 119380669
(3S)-1-[3-(3-methoxyphenyl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609743
1-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691327
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
CID 79410096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120977558) is 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid is CCC(Oc1cccc(C)c1)C(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is MAXWRMKVIGCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-18(25-14-8-6-7-13(2)11-14)19(22)21-12-16(20(23)24)15-9-4-5-10-17(15)21/h4-11,16,18H,3,12H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120977558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).