(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline

C19H19N3O2 — CID 170742408

IUPAC(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
SMILESc1ccc2c(CC[C@H]3NCCc4cc5c(cc43)ONO5)c[nH]c2c1
InChIInChI=1S/C19H19N3O2/c1-2-4-16-14(3-1)13(11-21-16)5-6-17-15-10-19-18(23-22-24-19)9-12(15)7-8-20-17/h1-4,9-11,17,20-22H,5-8H2/t17-/m1/s1
InChIKeyJHTJWRJFZUQKMF-QGZVFWFLSA-N
MW321.38 g/mol
LogP3.18
Rot. Bonds3

About (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline

(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline (PubChem CID 170742408) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
PubChem CID170742408
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
SMILESc1ccc2c(CC[C@H]3NCCc4cc5c(cc43)ONO5)c[nH]c2c1
InChIInChI=1S/C19H19N3O2/c1-2-4-16-14(3-1)13(11-21-16)5-6-17-15-10-19-18(23-22-24-19)9-12(15)7-8-20-17/h1-4,9-11,17,20-22H,5-8H2/t17-/m1/s1
InChIKeyJHTJWRJFZUQKMF-QGZVFWFLSA-N
XLogP3.18
TPSA58.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline with MolForge

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Related Compounds

1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
CID 170742356
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
ethyl [4-hydroxy-6-[2-(1H-indol-3-yl)ethyl]-1,2,3,6-tetrahydropyridin-5-yl] carbonate;hydrochloride
CID 70462939
5-[2-(5-methyl-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
CID 170742387
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805
(1S)-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 905885
cyclooctyl-[2-(1H-indol-3-yl)ethyl]azanium
CID 6935303
(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 125434619
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline?
The IUPAC name of (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline (CID 170742408) is (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline.
What is the SMILES notation for (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline?
The canonical SMILES for (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline is c1ccc2c(CC[C@H]3NCCc4cc5c(cc43)ONO5)c[nH]c2c1.
What is the InChIKey of (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline?
The InChIKey is JHTJWRJFZUQKMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-2-4-16-14(3-1)13(11-21-16)5-6-17-15-10-19-18(23-22-24-19)9-12(15)7-8-20-17/h1-4,9-11,17,20-22H,5-8H2/t17-/m1/s1.
What are the key properties of (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline?
(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline has a molecular weight of 321.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline is sourced from PubChem (CID 170742408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).