4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol

C17H17NO4 — CID 90680769

IUPAC4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
SMILESCc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCO)cc12
InChIInChI=1S/C17H17NO4/c1-10-13-9-12(22-7-6-19)3-4-14(13)18-17(10)11-2-5-15(20)16(21)8-11/h2-5,8-9,18-21H,6-7H2,1H3
InChIKeyJJVLYAGNDVTILM-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.93
Rot. Bonds4

About 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol

4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol (PubChem CID 90680769) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
PubChem CID90680769
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
SMILESCc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCO)cc12
InChIInChI=1S/C17H17NO4/c1-10-13-9-12(22-7-6-19)3-4-14(13)18-17(10)11-2-5-15(20)16(21)8-11/h2-5,8-9,18-21H,6-7H2,1H3
InChIKeyJJVLYAGNDVTILM-UHFFFAOYSA-N
XLogP2.93
TPSA85.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol (CID 90680769) is 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol is Cc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCO)cc12.
What is the InChIKey of 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
The InChIKey is JJVLYAGNDVTILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-13-9-12(22-7-6-19)3-4-14(13)18-17(10)11-2-5-15(20)16(21)8-11/h2-5,8-9,18-21H,6-7H2,1H3.
What are the key properties of 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol has a molecular weight of 299.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 90680769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).