1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C18H18N2O3 — CID 3053660

IUPAC1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1ccc2[nH]cc(CC3NCCc4cc(O)c(O)cc43)c2c1
InChIInChI=1S/C18H18N2O3/c21-12-1-2-15-13(7-12)11(9-20-15)5-16-14-8-18(23)17(22)6-10(14)3-4-19-16/h1-2,6-9,16,19-23H,3-5H2
InChIKeyWKIIZNZWOQFDKW-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.71
Rot. Bonds2

About 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 3053660) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID3053660
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1ccc2[nH]cc(CC3NCCc4cc(O)c(O)cc43)c2c1
InChIInChI=1S/C18H18N2O3/c21-12-1-2-15-13(7-12)11(9-20-15)5-16-14-8-18(23)17(22)6-10(14)3-4-19-16/h1-2,6-9,16,19-23H,3-5H2
InChIKeyWKIIZNZWOQFDKW-UHFFFAOYSA-N
XLogP2.71
TPSA88.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.71
H-Bond Donors ≤ 55
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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Related Compounds

1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
CID 3045952
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 171370606
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 71317607
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 142828365
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941
6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 121305510

Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 3053660) is 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1ccc2[nH]cc(CC3NCCc4cc(O)c(O)cc43)c2c1.
What is the InChIKey of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is WKIIZNZWOQFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-12-1-2-15-13(7-12)11(9-20-15)5-16-14-8-18(23)17(22)6-10(14)3-4-19-16/h1-2,6-9,16,19-23H,3-5H2.
What are the key properties of 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 310.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 3053660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).