methyl 1-(2-phenoxyacetyl)indole-3-carboxylate

C18H15NO4 — CID 4039555

IUPACmethyl 1-(2-phenoxyacetyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)COc2ccccc2)c2ccccc12
InChIInChI=1S/C18H15NO4/c1-22-18(21)15-11-19(16-10-6-5-9-14(15)16)17(20)12-23-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyXHJXUQFCGSBMNW-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.15
Rot. Bonds4

About methyl 1-(2-phenoxyacetyl)indole-3-carboxylate

methyl 1-(2-phenoxyacetyl)indole-3-carboxylate (PubChem CID 4039555) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 1-(2-phenoxyacetyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenoxyacetyl)indole-3-carboxylate
PubChem CID4039555
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 1-(2-phenoxyacetyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)COc2ccccc2)c2ccccc12
InChIInChI=1S/C18H15NO4/c1-22-18(21)15-11-19(16-10-6-5-9-14(15)16)17(20)12-23-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyXHJXUQFCGSBMNW-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
1-[2-(4-propan-2-ylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965336
methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
CID 102359655
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-(3-propan-2-yloxybenzoyl)indole-3-carboxylate
CID 8779097
1-[2-(3-methylphenoxy)acetyl]indole-3-carbaldehyde
CID 94302397
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965438
methyl 1-(4-iodobenzoyl)indole-3-carboxylate
CID 1154177

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-phenoxyacetyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(2-phenoxyacetyl)indole-3-carboxylate (CID 4039555) is methyl 1-(2-phenoxyacetyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-phenoxyacetyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(2-phenoxyacetyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)COc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-(2-phenoxyacetyl)indole-3-carboxylate?
The InChIKey is XHJXUQFCGSBMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-18(21)15-11-19(16-10-6-5-9-14(15)16)17(20)12-23-13-7-3-2-4-8-13/h2-11H,12H2,1H3.
What are the key properties of methyl 1-(2-phenoxyacetyl)indole-3-carboxylate?
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-phenoxyacetyl)indole-3-carboxylate is sourced from PubChem (CID 4039555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).