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

C26H31N3O3 — CID 170742387

IUPAC5-[2-(5-methyl-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
SMILESCc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)ONO5)c2c1
InChIInChI=1S/C26H31N3O3/c1-17-2-4-23-21(12-17)20(15-27-23)3-5-24-22-14-26-25(31-28-32-26)13-19(22)6-9-29(24)16-18-7-10-30-11-8-18/h2,4,12-15,18,24,27-28H,3,5-11,16H2,1H3
InChIKeyGNFQCBCHKFKIKB-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.63
Rot. Bonds5

About 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

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 (PubChem CID 170742387) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[2-(5-methyl-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
PubChem CID170742387
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name5-[2-(5-methyl-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3,2]dioxazolo[4,5-g]isoquinoline
SMILESCc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)ONO5)c2c1
InChIInChI=1S/C26H31N3O3/c1-17-2-4-23-21(12-17)20(15-27-23)3-5-24-22-14-26-25(31-28-32-26)13-19(22)6-9-29(24)16-18-7-10-30-11-8-18/h2,4,12-15,18,24,27-28H,3,5-11,16H2,1H3
InChIKeyGNFQCBCHKFKIKB-UHFFFAOYSA-N
XLogP4.63
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742360
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
(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
CID 170742408
[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-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399331
1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethyl]-6,7-dimethoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742353
7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole
CID 160643537
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 139399296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)ONO5)c2c1.
What is the InChIKey of 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?
The InChIKey is GNFQCBCHKFKIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-2-4-23-21(12-17)20(15-27-23)3-5-24-22-14-26-25(31-28-32-26)13-19(22)6-9-29(24)16-18-7-10-30-11-8-18/h2,4,12-15,18,24,27-28H,3,5-11,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 433.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170742387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).