1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone

C15H21NO4 — CID 10660315

IUPAC1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone
SMILESCOC1(CCC(C)O)C(O)c2ccccc2N1C(C)=O
InChIInChI=1S/C15H21NO4/c1-10(17)8-9-15(20-3)14(19)12-6-4-5-7-13(12)16(15)11(2)18/h4-7,10,14,17,19H,8-9H2,1-3H3
InChIKeyMACAUOTTYDAWMD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.59
Rot. Bonds4

About 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone

1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone (PubChem CID 10660315) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone
PubChem CID10660315
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone
SMILESCOC1(CCC(C)O)C(O)c2ccccc2N1C(C)=O
InChIInChI=1S/C15H21NO4/c1-10(17)8-9-15(20-3)14(19)12-6-4-5-7-13(12)16(15)11(2)18/h4-7,10,14,17,19H,8-9H2,1-3H3
InChIKeyMACAUOTTYDAWMD-UHFFFAOYSA-N
XLogP1.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone (CID 10660315) is 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone is COC1(CCC(C)O)C(O)c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone?
The InChIKey is MACAUOTTYDAWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(17)8-9-15(20-3)14(19)12-6-4-5-7-13(12)16(15)11(2)18/h4-7,10,14,17,19H,8-9H2,1-3H3.
What are the key properties of 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone?
1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-(3-hydroxybutyl)-2-methoxy-3H-indol-1-yl]ethanone is sourced from PubChem (CID 10660315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).