methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate

C21H23NO4 — CID 56548494

IUPACmethyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CCCOc1ccccc1C
InChIInChI=1S/C21H23NO4/c1-15-8-3-6-11-19(15)26-13-7-12-20(23)22-17-10-5-4-9-16(17)14-18(22)21(24)25-2/h3-6,8-11,18H,7,12-14H2,1-2H3
InChIKeyZDCCLXAWRIYWQB-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.28
Rot. Bonds6

About methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate

methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 56548494) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID56548494
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CCCOc1ccccc1C
InChIInChI=1S/C21H23NO4/c1-15-8-3-6-11-19(15)26-13-7-12-20(23)22-17-10-5-4-9-16(17)14-18(22)21(24)25-2/h3-6,8-11,18H,7,12-14H2,1-2H3
InChIKeyZDCCLXAWRIYWQB-UHFFFAOYSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenoxy)ethanone
CID 19798381
methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 56556785
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825
3-(2-fluorophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 134016689
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate (CID 56548494) is methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2ccccc2N1C(=O)CCCOc1ccccc1C.
What is the InChIKey of methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is ZDCCLXAWRIYWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-8-3-6-11-19(15)26-13-7-12-20(23)22-17-10-5-4-9-16(17)14-18(22)21(24)25-2/h3-6,8-11,18H,7,12-14H2,1-2H3.
What are the key properties of methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate?
methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 56548494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).