1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride

C20H20ClN3O2 — CID 3045952

IUPAC1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
SMILESCl.Oc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccc(O)cc43)c2c1
InChIInChI=1S/C20H19N3O2.ClH/c24-12-1-3-17-15(8-12)11(10-22-17)7-19-20-14(5-6-21-19)16-9-13(25)2-4-18(16)23-20;/h1-4,8-10,19,21-25H,5-7H2;1H
InChIKeyPTSXJBHRHPGKEN-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.91
Rot. Bonds2

About 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride

1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride (PubChem CID 3045952) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride.

Molecular Properties

Compound Name1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
PubChem CID3045952
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
SMILESCl.Oc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccc(O)cc43)c2c1
InChIInChI=1S/C20H19N3O2.ClH/c24-12-1-3-17-15(8-12)11(10-22-17)7-19-20-14(5-6-21-19)16-9-13(25)2-4-18(16)23-20;/h1-4,8-10,19,21-25H,5-7H2;1H
InChIKeyPTSXJBHRHPGKEN-UHFFFAOYSA-N
XLogP3.91
TPSA84.07 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride?
The IUPAC name of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride (CID 3045952) is 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride.
What is the SMILES notation for 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride?
The canonical SMILES for 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride is Cl.Oc1ccc2[nH]cc(CC3NCCc4c3[nH]c3ccc(O)cc43)c2c1.
What is the InChIKey of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride?
The InChIKey is PTSXJBHRHPGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.ClH/c24-12-1-3-17-15(8-12)11(10-22-17)7-19-20-14(5-6-21-19)16-9-13(25)2-4-18(16)23-20;/h1-4,8-10,19,21-25H,5-7H2;1H.
What are the key properties of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride?
1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 3.91, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride is sourced from PubChem (CID 3045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).