(5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole

C17H21N3O — CID 124844620

IUPAC(5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESCCC1=NO[C@H](CN2CCc3c([nH]c4ccccc34)C2)C1
InChIInChI=1S/C17H21N3O/c1-2-12-9-13(21-19-12)10-20-8-7-15-14-5-3-4-6-16(14)18-17(15)11-20/h3-6,13,18H,2,7-11H2,1H3/t13-/m0/s1
InChIKeyGNQMMVULEANXPZ-ZDUSSCGKSA-N
MW283.38 g/mol
LogP3.08
Rot. Bonds3

About (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole

(5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 124844620) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole
PubChem CID124844620
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESCCC1=NO[C@H](CN2CCc3c([nH]c4ccccc34)C2)C1
InChIInChI=1S/C17H21N3O/c1-2-12-9-13(21-19-12)10-20-8-7-15-14-5-3-4-6-16(14)18-17(15)11-20/h3-6,13,18H,2,7-11H2,1H3/t13-/m0/s1
InChIKeyGNQMMVULEANXPZ-ZDUSSCGKSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole 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 (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole (CID 124844620) is (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole is CCC1=NO[C@H](CN2CCc3c([nH]c4ccccc34)C2)C1.
What is the InChIKey of (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is GNQMMVULEANXPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-12-9-13(21-19-12)10-20-8-7-15-14-5-3-4-6-16(14)18-17(15)11-20/h3-6,13,18H,2,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 283.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 124844620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).