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

C18H19NO4 — CID 90644225

IUPAC4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
SMILESCc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCCO)cc12
InChIInChI=1S/C18H19NO4/c1-11-14-10-13(23-8-2-7-20)4-5-15(14)19-18(11)12-3-6-16(21)17(22)9-12/h3-6,9-10,19-22H,2,7-8H2,1H3
InChIKeyOEYIYRQNJWLEJP-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.32
Rot. Bonds5

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

4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol (PubChem CID 90644225) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
PubChem CID90644225
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
SMILESCc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCCO)cc12
InChIInChI=1S/C18H19NO4/c1-11-14-10-13(23-8-2-7-20)4-5-15(14)19-18(11)12-3-6-16(21)17(22)9-12/h3-6,9-10,19-22H,2,7-8H2,1H3
InChIKeyOEYIYRQNJWLEJP-UHFFFAOYSA-N
XLogP3.32
TPSA85.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol (CID 90644225) is 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol is Cc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCCO)cc12.
What is the InChIKey of 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
The InChIKey is OEYIYRQNJWLEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-14-10-13(23-8-2-7-20)4-5-15(14)19-18(11)12-3-6-16(21)17(22)9-12/h3-6,9-10,19-22H,2,7-8H2,1H3.
What are the key properties of 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol?
4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol has a molecular weight of 313.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 90644225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).