methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate

C25H23NO3 — CID 134611926

IUPACmethyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(-c2cccc(OCc3ccccc3)c2)c2ccccc21
InChIInChI=1S/C25H23NO3/c1-18-25(22-13-6-7-14-23(22)26(18)16-24(27)28-2)20-11-8-12-21(15-20)29-17-19-9-4-3-5-10-19/h3-15H,16-17H2,1-2H3
InChIKeyWIQVLMQUQNJHQG-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.37
Rot. Bonds6

About methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate

methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate (PubChem CID 134611926) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate
PubChem CID134611926
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Namemethyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(-c2cccc(OCc3ccccc3)c2)c2ccccc21
InChIInChI=1S/C25H23NO3/c1-18-25(22-13-6-7-14-23(22)26(18)16-24(27)28-2)20-11-8-12-21(15-20)29-17-19-9-4-3-5-10-19/h3-15H,16-17H2,1-2H3
InChIKeyWIQVLMQUQNJHQG-UHFFFAOYSA-N
XLogP5.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate (CID 134611926) is methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate is COC(=O)Cn1c(C)c(-c2cccc(OCc3ccccc3)c2)c2ccccc21.
What is the InChIKey of methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate?
The InChIKey is WIQVLMQUQNJHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-18-25(22-13-6-7-14-23(22)26(18)16-24(27)28-2)20-11-8-12-21(15-20)29-17-19-9-4-3-5-10-19/h3-15H,16-17H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate?
methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate has a molecular weight of 385.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate is sourced from PubChem (CID 134611926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).