(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate

C20H19NO4 — CID 46822526

IUPAC(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C20H19NO4/c1-13(22)14-8-9-19(24-3)15(10-14)12-25-20(23)17-11-21(2)18-7-5-4-6-16(17)18/h4-11H,12H2,1-3H3
InChIKeyJJAKTQPNFASJMA-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.75
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate (PubChem CID 46822526) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate
PubChem CID46822526
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C20H19NO4/c1-13(22)14-8-9-19(24-3)15(10-14)12-25-20(23)17-11-21(2)18-7-5-4-6-16(17)18/h4-11H,12H2,1-3H3
InChIKeyJJAKTQPNFASJMA-UHFFFAOYSA-N
XLogP3.75
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate (CID 46822526) is (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate?
The InChIKey is JJAKTQPNFASJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13(22)14-8-9-19(24-3)15(10-14)12-25-20(23)17-11-21(2)18-7-5-4-6-16(17)18/h4-11H,12H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 46822526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).