1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C20H17ClN4O2S — CID 55930418

IUPAC1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESO=C(CCc1nnc(-c2ccsc2)o1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H17ClN4O2S/c21-13-1-2-16-14(9-13)15-10-25(7-5-17(15)22-16)19(26)4-3-18-23-24-20(27-18)12-6-8-28-11-12/h1-2,6,8-9,11,22H,3-5,7,10H2
InChIKeyIGINULBGFHWDKY-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.45
Rot. Bonds4

About 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 55930418) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
PubChem CID55930418
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESO=C(CCc1nnc(-c2ccsc2)o1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H17ClN4O2S/c21-13-1-2-16-14(9-13)15-10-25(7-5-17(15)22-16)19(26)4-3-18-23-24-20(27-18)12-6-8-28-11-12/h1-2,6,8-9,11,22H,3-5,7,10H2
InChIKeyIGINULBGFHWDKY-UHFFFAOYSA-N
XLogP4.45
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 55930418) is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The canonical SMILES for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is O=C(CCc1nnc(-c2ccsc2)o1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The InChIKey is IGINULBGFHWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-13-1-2-16-14(9-13)15-10-25(7-5-17(15)22-16)19(26)4-3-18-23-24-20(27-18)12-6-8-28-11-12/h1-2,6,8-9,11,22H,3-5,7,10H2.
What are the key properties of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 412.90 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 55930418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).