tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate

C18H23NO4 — CID 135262915

IUPACtert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate
SMILESCOC(=O)Cc1ccc2c(ccn2CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-16(20)8-10-19-9-7-14-11-13(5-6-15(14)19)12-17(21)22-4/h5-7,9,11H,8,10,12H2,1-4H3
InChIKeyVBQJNENSMBPQKV-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate

tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate (PubChem CID 135262915) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate
PubChem CID135262915
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate
SMILESCOC(=O)Cc1ccc2c(ccn2CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-16(20)8-10-19-9-7-14-11-13(5-6-15(14)19)12-17(21)22-4/h5-7,9,11H,8,10,12H2,1-4H3
InChIKeyVBQJNENSMBPQKV-UHFFFAOYSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate
CID 135262754
tert-butyl 3-(4-methoxyindol-1-yl)propanoate
CID 116662779
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
methyl 2-[5-(ethylaminomethyl)indol-1-yl]acetate
CID 102915843
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201
ethyl 3-(5-hydroxyindol-1-yl)propanoate
CID 24971969
N-[[1-(3-methoxy-3-methylbutyl)indol-5-yl]methyl]ethanamine
CID 103035023
3-[5-(aminomethyl)indol-1-yl]-N,N-dimethylpropanamide
CID 102915506
tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
CID 18926564
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 2-(5-hydroxyindol-1-yl)acetate
CID 20770839
[1-(4-methoxybutyl)indol-5-yl]methanol
CID 102912647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate (CID 135262915) is tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate is COC(=O)Cc1ccc2c(ccn2CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate?
The InChIKey is VBQJNENSMBPQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-16(20)8-10-19-9-7-14-11-13(5-6-15(14)19)12-17(21)22-4/h5-7,9,11H,8,10,12H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate?
tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate has a molecular weight of 317.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate is sourced from PubChem (CID 135262915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).