methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate

C15H19NO3 — CID 102912141

IUPACmethyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccc2cccc(CO)c21
InChIInChI=1S/C15H19NO3/c1-15(2,14(18)19-3)10-16-8-7-11-5-4-6-12(9-17)13(11)16/h4-8,17H,9-10H2,1-3H3
InChIKeyYGZHSWBBTISBIW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.33
Rot. Bonds4

About methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate

methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate (PubChem CID 102912141) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate
PubChem CID102912141
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccc2cccc(CO)c21
InChIInChI=1S/C15H19NO3/c1-15(2,14(18)19-3)10-16-8-7-11-5-4-6-12(9-17)13(11)16/h4-8,17H,9-10H2,1-3H3
InChIKeyYGZHSWBBTISBIW-UHFFFAOYSA-N
XLogP2.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[7-(hydroxymethyl)indol-1-yl]acetate
CID 102912191
3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
CID 102914180
[1-(2-methoxypropyl)indol-7-yl]methanol
CID 102912071
2-[7-(hydroxymethyl)indol-1-yl]ethanol
CID 102912014
2-[7-(hydroxymethyl)indol-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 102912115
methyl 2,2-dimethyl-3-(2-oxo-1-pyridinyl)propanoate
CID 79629550
[1-(2-methylsulfanylethyl)indol-7-yl]methanol
CID 102912009
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
(1-prop-2-ynylindol-7-yl)methanol
CID 102912084
[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-7-yl]methanol
CID 102911952
(1-hept-6-enylindol-7-yl)methanol
CID 107008139
methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
CID 79623968

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate (CID 102912141) is methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1ccc2cccc(CO)c21.
What is the InChIKey of methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is YGZHSWBBTISBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,14(18)19-3)10-16-8-7-11-5-4-6-12(9-17)13(11)16/h4-8,17H,9-10H2,1-3H3.
What are the key properties of methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate?
methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 261.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 102912141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).