methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate

C21H21NO4 — CID 118386708

IUPACmethyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
SMILESCOC(=O)Cc1c(CCc2ccccc2)n(C(=O)OC)c2ccccc12
InChIInChI=1S/C21H21NO4/c1-25-20(23)14-17-16-10-6-7-11-18(16)22(21(24)26-2)19(17)13-12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyINUGYIHISQXNQN-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.76
Rot. Bonds5

About methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate (PubChem CID 118386708) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
PubChem CID118386708
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
SMILESCOC(=O)Cc1c(CCc2ccccc2)n(C(=O)OC)c2ccccc12
InChIInChI=1S/C21H21NO4/c1-25-20(23)14-17-16-10-6-7-11-18(16)22(21(24)26-2)19(17)13-12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyINUGYIHISQXNQN-UHFFFAOYSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
methyl 2-butyl-3-[(E)-4-chlorobut-2-enyl]indole-1-carboxylate
CID 14066678
methyl 2-butyl-3-[(2E)-penta-2,4-dienyl]indole-1-carboxylate
CID 14066683
CID 172801156
CID 172801156
[1-methyl-2-(2-phenylethyl)indol-3-yl]methanol
CID 174540584
methyl 2-(2-methyl-1-pyridin-2-ylindol-3-yl)acetate
CID 132539705
methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate
CID 102384000
methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate
CID 174337924
methyl 2-[5-(2-phenylethyl)-3-pyridinyl]acetate
CID 177349061
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
methyl 2-[2-methyl-1-[(E)-3-oxobut-1-enyl]indol-3-yl]acetate
CID 138965358

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate (CID 118386708) is methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate is COC(=O)Cc1c(CCc2ccccc2)n(C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate?
The InChIKey is INUGYIHISQXNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-20(23)14-17-16-10-6-7-11-18(16)22(21(24)26-2)19(17)13-12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate is sourced from PubChem (CID 118386708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).