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

C26H29FN2O3 — CID 172638496

IUPAC5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESFc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)OCO5)c2c1
InChIInChI=1S/C26H29FN2O3/c27-20-2-3-23-21(12-20)19(14-28-23)1-4-24-22-13-26-25(31-16-32-26)11-18(22)5-8-29(24)15-17-6-9-30-10-7-17/h2-3,11-14,17,24,28H,1,4-10,15-16H2
InChIKeyIRWVJHHNAPJCMG-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.99
Rot. Bonds5

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

5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 172638496) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID172638496
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESFc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)OCO5)c2c1
InChIInChI=1S/C26H29FN2O3/c27-20-2-3-23-21(12-20)19(14-28-23)1-4-24-22-13-26-25(31-16-32-26)11-18(22)5-8-29(24)15-17-6-9-30-10-7-17/h2-3,11-14,17,24,28H,1,4-10,15-16H2
InChIKeyIRWVJHHNAPJCMG-UHFFFAOYSA-N
XLogP4.99
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 172638496) is 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is Fc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)OCO5)c2c1.
What is the InChIKey of 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is IRWVJHHNAPJCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c27-20-2-3-23-21(12-20)19(14-28-23)1-4-24-22-13-26-25(31-16-32-26)11-18(22)5-8-29(24)15-17-6-9-30-10-7-17/h2-3,11-14,17,24,28H,1,4-10,15-16H2.
What are the key properties of 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 436.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-(oxan-4-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 172638496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).