3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate

C22H25NO3 — CID 84573126

IUPAC3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
SMILESCC(C)CCOC(=O)Cn1ccc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C22H25NO3/c1-17(2)12-14-25-22(24)15-23-13-11-19-20(23)9-6-10-21(19)26-16-18-7-4-3-5-8-18/h3-11,13,17H,12,14-16H2,1-2H3
InChIKeyZHCKLUFBATUMAJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.81
Rot. Bonds8

About 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate

3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate (PubChem CID 84573126) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
PubChem CID84573126
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
SMILESCC(C)CCOC(=O)Cn1ccc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C22H25NO3/c1-17(2)12-14-25-22(24)15-23-13-11-19-20(23)9-6-10-21(19)26-16-18-7-4-3-5-8-18/h3-11,13,17H,12,14-16H2,1-2H3
InChIKeyZHCKLUFBATUMAJ-UHFFFAOYSA-N
XLogP4.81
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571772
1-ethyl-4-phenylmethoxyindole
CID 24776902
CID 59096793
CID 59096793
1-(4-bromophenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571777
propyl 2-(4-phenylmethoxyindol-1-yl)propanoate
CID 84573134
1-(bromomethyl)-4-phenylmethoxyindole
CID 59096925
ethyl 2-(4-propan-2-yloxyindol-1-yl)acetate
CID 83162471
N-(2-methoxy-5-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)acetamide
CID 84573070
1-(2-naphthalen-1-yloxyethyl)-4-phenylmethoxyindole
CID 84571556
ethyl 2-(4-methoxyindol-1-yl)acetate
CID 83162389
N,N-dimethyl-3-(4-phenylmethoxyindol-1-yl)propan-1-amine
CID 84571792
2-(4-ethoxyindol-1-yl)acetic acid
CID 83162473

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate?
The IUPAC name of 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate (CID 84573126) is 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate?
The canonical SMILES for 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate is CC(C)CCOC(=O)Cn1ccc2c(OCc3ccccc3)cccc21.
What is the InChIKey of 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate?
The InChIKey is ZHCKLUFBATUMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-17(2)12-14-25-22(24)15-23-13-11-19-20(23)9-6-10-21(19)26-16-18-7-4-3-5-8-18/h3-11,13,17H,12,14-16H2,1-2H3.
What are the key properties of 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate?
3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate has a molecular weight of 351.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate is sourced from PubChem (CID 84573126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).