[3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate

C19H27NO4 — CID 134420418

IUPAC[3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate
SMILESCCOC(O)c1c(COC(C)=O)n(CCC(C)C)c2ccccc12
InChIInChI=1S/C19H27NO4/c1-5-23-19(22)18-15-8-6-7-9-16(15)20(11-10-13(2)3)17(18)12-24-14(4)21/h6-9,13,19,22H,5,10-12H2,1-4H3
InChIKeyZQMDNZIBSBQESI-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.78
Rot. Bonds8

About [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate

[3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate (PubChem CID 134420418) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate
PubChem CID134420418
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate
SMILESCCOC(O)c1c(COC(C)=O)n(CCC(C)C)c2ccccc12
InChIInChI=1S/C19H27NO4/c1-5-23-19(22)18-15-8-6-7-9-16(15)20(11-10-13(2)3)17(18)12-24-14(4)21/h6-9,13,19,22H,5,10-12H2,1-4H3
InChIKeyZQMDNZIBSBQESI-UHFFFAOYSA-N
XLogP3.78
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate?
The IUPAC name of [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate (CID 134420418) is [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate.
What is the SMILES notation for [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate?
The canonical SMILES for [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate is CCOC(O)c1c(COC(C)=O)n(CCC(C)C)c2ccccc12.
What is the InChIKey of [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate?
The InChIKey is ZQMDNZIBSBQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-23-19(22)18-15-8-6-7-9-16(15)20(11-10-13(2)3)17(18)12-24-14(4)21/h6-9,13,19,22H,5,10-12H2,1-4H3.
What are the key properties of [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate?
[3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate has a molecular weight of 333.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethoxy(hydroxy)methyl]-1-(3-methylbutyl)indol-2-yl]methyl acetate is sourced from PubChem (CID 134420418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).