1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol

C14H14N2O3 — CID 5358591

IUPAC1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol
SMILESOCc1cc2c([nH]c3ccccc32)c(C(O)CO)n1
InChIInChI=1S/C14H14N2O3/c17-6-8-5-10-9-3-1-2-4-11(9)16-13(10)14(15-8)12(19)7-18/h1-5,12,16-19H,6-7H2
InChIKeyVAKXHGQDPLEUTH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.23
Rot. Bonds3

About 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol

1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol (PubChem CID 5358591) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol
PubChem CID5358591
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol
SMILESOCc1cc2c([nH]c3ccccc32)c(C(O)CO)n1
InChIInChI=1S/C14H14N2O3/c17-6-8-5-10-9-3-1-2-4-11(9)16-13(10)14(15-8)12(19)7-18/h1-5,12,16-19H,6-7H2
InChIKeyVAKXHGQDPLEUTH-UHFFFAOYSA-N
XLogP1.23
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol?
The IUPAC name of 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol (CID 5358591) is 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol?
The canonical SMILES for 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol is OCc1cc2c([nH]c3ccccc32)c(C(O)CO)n1.
What is the InChIKey of 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol?
The InChIKey is VAKXHGQDPLEUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-6-8-5-10-9-3-1-2-4-11(9)16-13(10)14(15-8)12(19)7-18/h1-5,12,16-19H,6-7H2.
What are the key properties of 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol?
1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol has a molecular weight of 258.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol is sourced from PubChem (CID 5358591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).