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

C17H19N3O — CID 118705920

IUPAC3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C17H19N3O/c1-11-15(12(2)21-19-11)9-20-8-7-14-13-5-3-4-6-16(13)18-17(14)10-20/h3-6,18H,7-10H2,1-2H3
InChIKeyQWFSMCSCJZRPIV-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.33
Rot. Bonds2

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

3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole (PubChem CID 118705920) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole
PubChem CID118705920
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C17H19N3O/c1-11-15(12(2)21-19-11)9-20-8-7-14-13-5-3-4-6-16(13)18-17(14)10-20/h3-6,18H,7-10H2,1-2H3
InChIKeyQWFSMCSCJZRPIV-UHFFFAOYSA-N
XLogP3.33
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole (CID 118705920) is 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole is Cc1noc(C)c1CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole?
The InChIKey is QWFSMCSCJZRPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-15(12(2)21-19-11)9-20-8-7-14-13-5-3-4-6-16(13)18-17(14)10-20/h3-6,18H,7-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole?
3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole has a molecular weight of 281.36 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole is sourced from PubChem (CID 118705920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).