methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate

C18H26N2O3 — CID 175587997

IUPACmethyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1cc(CCN(C)C)c2c(O)cccc21
InChIInChI=1S/C18H26N2O3/c1-18(2,17(22)23-5)12-20-11-13(9-10-19(3)4)16-14(20)7-6-8-15(16)21/h6-8,11,21H,9-10,12H2,1-5H3
InChIKeySCFKXJJAADWEQU-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.65
Rot. Bonds6

About methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate (PubChem CID 175587997) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate
PubChem CID175587997
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1cc(CCN(C)C)c2c(O)cccc21
InChIInChI=1S/C18H26N2O3/c1-18(2,17(22)23-5)12-20-11-13(9-10-19(3)4)16-14(20)7-6-8-15(16)21/h6-8,11,21H,9-10,12H2,1-5H3
InChIKeySCFKXJJAADWEQU-UHFFFAOYSA-N
XLogP2.65
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-HO-pyr-T
CID 21854226
1-Butyl-3-(2-dimethylamino-ethyl)-1H-indol-4-ol
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3-(2-Dimethylamino-ethyl)-2-methyl-1H-indol-4-ol
CID 44404892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate (CID 175587997) is methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1cc(CCN(C)C)c2c(O)cccc21.
What is the InChIKey of methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is SCFKXJJAADWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,17(22)23-5)12-20-11-13(9-10-19(3)4)16-14(20)7-6-8-15(16)21/h6-8,11,21H,9-10,12H2,1-5H3.
What are the key properties of methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 318.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 175587997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).