1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C18H18N2O2 — CID 121305536

IUPAC1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(Cc1c[nH]c3ccccc13)NCC2
InChIInChI=1S/C18H18N2O2/c21-17-8-11-5-6-19-16(14(11)9-18(17)22)7-12-10-20-15-4-2-1-3-13(12)15/h1-4,8-10,16,19-22H,5-7H2
InChIKeyJRXHOAXGQGSUSR-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.01
Rot. Bonds2

About 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 121305536) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID121305536
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(Cc1c[nH]c3ccccc13)NCC2
InChIInChI=1S/C18H18N2O2/c21-17-8-11-5-6-19-16(14(11)9-18(17)22)7-12-10-20-15-4-2-1-3-13(12)15/h1-4,8-10,16,19-22H,5-7H2
InChIKeyJRXHOAXGQGSUSR-UHFFFAOYSA-N
XLogP3.01
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064
6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 121305510
(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
CID 170742408
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805
(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 142828365
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
CID 3045952
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
CID 118105468

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 121305536) is 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(Cc1c[nH]c3ccccc13)NCC2.
What is the InChIKey of 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is JRXHOAXGQGSUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-17-8-11-5-6-19-16(14(11)9-18(17)22)7-12-10-20-15-4-2-1-3-13(12)15/h1-4,8-10,16,19-22H,5-7H2.
What are the key properties of 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 294.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 121305536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).