(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline

C25H29N3O3 — CID 170742356

IUPAC(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
SMILESc1ccc2c(CC[C@H]3c4cc5c(cc4CCN3CC3CCOCC3)ONO5)c[nH]c2c1
InChIInChI=1S/C25H29N3O3/c1-2-4-22-20(3-1)19(15-26-22)5-6-23-21-14-25-24(30-27-31-25)13-18(21)7-10-28(23)16-17-8-11-29-12-9-17/h1-4,13-15,17,23,26-27H,5-12,16H2/t23-/m0/s1
InChIKeyRYPWSMVNUXMUJQ-QHCPKHFHSA-N
MW419.53 g/mol
LogP4.32
Rot. Bonds5

About (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline

(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline (PubChem CID 170742356) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
PubChem CID170742356
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
SMILESc1ccc2c(CC[C@H]3c4cc5c(cc4CCN3CC3CCOCC3)ONO5)c[nH]c2c1
InChIInChI=1S/C25H29N3O3/c1-2-4-22-20(3-1)19(15-26-22)5-6-23-21-14-25-24(30-27-31-25)13-18(21)7-10-28(23)16-17-8-11-29-12-9-17/h1-4,13-15,17,23,26-27H,5-12,16H2/t23-/m0/s1
InChIKeyRYPWSMVNUXMUJQ-QHCPKHFHSA-N
XLogP4.32
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
6-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742413
2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine
CID 176889432
1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742405
1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742360
(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
CID 170742408
[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399331
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399324
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335
1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742353
2-(1H-indol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62386648

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline?
The IUPAC name of (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) is (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline.
What is the SMILES notation for (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline?
The canonical SMILES for (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline is c1ccc2c(CC[C@H]3c4cc5c(cc4CCN3CC3CCOCC3)ONO5)c[nH]c2c1.
What is the InChIKey of (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline?
The InChIKey is RYPWSMVNUXMUJQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-4-22-20(3-1)19(15-26-22)5-6-23-21-14-25-24(30-27-31-25)13-18(21)7-10-28(23)16-17-8-11-29-12-9-17/h1-4,13-15,17,23,26-27H,5-12,16H2/t23-/m0/s1.
What are the key properties of (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline?
(5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline has a molecular weight of 419.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline is sourced from PubChem (CID 170742356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).