3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C22H24N4O3S — CID 46244883

IUPAC3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIInChI=1S/C22H24N4O3S/c1-30(27,28)22(8-9-22)19-11-20(26-12-14-5-6-15(13-26)29-14)25-21(24-19)17-3-2-4-18-16(17)7-10-23-18/h2-4,7,10-11,14-15,23H,5-6,8-9,12-13H2,1H3
InChIKeyFMYZLWZNPIWZKB-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.03
Rot. Bonds4

About 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 46244883) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID46244883
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIInChI=1S/C22H24N4O3S/c1-30(27,28)22(8-9-22)19-11-20(26-12-14-5-6-15(13-26)29-14)25-21(24-19)17-3-2-4-18-16(17)7-10-23-18/h2-4,7,10-11,14-15,23H,5-6,8-9,12-13H2,1H3
InChIKeyFMYZLWZNPIWZKB-UHFFFAOYSA-N
XLogP3.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane 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 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 46244883) is 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1.
What is the InChIKey of 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is FMYZLWZNPIWZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-30(27,28)22(8-9-22)19-11-20(26-12-14-5-6-15(13-26)29-14)25-21(24-19)17-3-2-4-18-16(17)7-10-23-18/h2-4,7,10-11,14-15,23H,5-6,8-9,12-13H2,1H3.
What are the key properties of 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 424.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 46244883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).