5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol

C23H21FN2O2S — CID 168754242

IUPAC5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol
SMILESCC1(C)COC(C)(c2cncs2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C23H21FN2O2S/c1-22(2)12-28-23(3,18-11-25-13-29-18)20-19-16(5-4-6-17(19)27)26(21(20)22)15-9-7-14(24)8-10-15/h4-11,13,27H,12H2,1-3H3
InChIKeyMYOWUNKMKGIRPK-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.50
Rot. Bonds2

About 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol

5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol (PubChem CID 168754242) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol
PubChem CID168754242
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol
SMILESCC1(C)COC(C)(c2cncs2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C23H21FN2O2S/c1-22(2)12-28-23(3,18-11-25-13-29-18)20-19-16(5-4-6-17(19)27)26(21(20)22)15-9-7-14(24)8-10-15/h4-11,13,27H,12H2,1-3H3
InChIKeyMYOWUNKMKGIRPK-UHFFFAOYSA-N
XLogP5.50
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol 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-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol?
The IUPAC name of 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol (CID 168754242) is 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol.
What is the SMILES notation for 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol?
The canonical SMILES for 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol is CC1(C)COC(C)(c2cncs2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21.
What is the InChIKey of 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol?
The InChIKey is MYOWUNKMKGIRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-22(2)12-28-23(3,18-11-25-13-29-18)20-19-16(5-4-6-17(19)27)26(21(20)22)15-9-7-14(24)8-10-15/h4-11,13,27H,12H2,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol?
5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol has a molecular weight of 408.50 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1,4,4-trimethyl-1-(1,3-thiazol-5-yl)-3H-pyrano[4,3-b]indol-9-ol is sourced from PubChem (CID 168754242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).