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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxymethyl-beta-carboline
CID 5353338
Cordysinin C/D
CID 10899924
(1H-indol-2-yl)methanol
CID 98783
[6-(benzylamino)-9H-pyrido[3,4-b]indol-3-yl]methanol
CID 5387929
(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-3-yl)methanol
CID 139512365
9H-Pyrido[3,4-B]indole-1-methanol
CID 5318284
Dichotomine B
CID 11173314
Dichotomine A
CID 11242284
3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-1-ol
CID 5730028
phenyl(9H-pyrido[3,4-b]indol-1-yl)methanol
CID 14833759
(1S)-1-[6-fluoranyl-2-[(1S)-1-oxidanylethyl]-1H-indol-3-yl]ethanol
CID 24818826
(R)-ethylamino(9H-pyrido[3,4-b]indol-3-yl)methanol
CID 44296407

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).