2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid

C15H19NO5 — CID 83944581

IUPAC2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
SMILESCOc1cc2c(CCCO)cn(CC(=O)O)c2cc1OC
InChIInChI=1S/C15H19NO5/c1-20-13-6-11-10(4-3-5-17)8-16(9-15(18)19)12(11)7-14(13)21-2/h6-8,17H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyHSGYBMFLLYVYOK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.67
Rot. Bonds7

About 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid

2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid (PubChem CID 83944581) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
PubChem CID83944581
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
SMILESCOc1cc2c(CCCO)cn(CC(=O)O)c2cc1OC
InChIInChI=1S/C15H19NO5/c1-20-13-6-11-10(4-3-5-17)8-16(9-15(18)19)12(11)7-14(13)21-2/h6-8,17H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyHSGYBMFLLYVYOK-UHFFFAOYSA-N
XLogP1.67
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid (CID 83944581) is 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid is COc1cc2c(CCCO)cn(CC(=O)O)c2cc1OC.
What is the InChIKey of 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid?
The InChIKey is HSGYBMFLLYVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-20-13-6-11-10(4-3-5-17)8-16(9-15(18)19)12(11)7-14(13)21-2/h6-8,17H,3-5,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid?
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid is sourced from PubChem (CID 83944581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).