2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol

C24H20FN3O2S — CID 156838911

IUPAC2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol
SMILESCc1ccc2nc(Cn3ccc4nc(-c5cc(OCCO)ccc5F)cc-4c3)sc2c1
InChIInChI=1S/C24H20FN3O2S/c1-15-2-5-21-23(10-15)31-24(27-21)14-28-7-6-20-16(13-28)11-22(26-20)18-12-17(30-9-8-29)3-4-19(18)25/h2-7,10-13,29H,8-9,14H2,1H3
InChIKeySWPCRXUVPKDXFW-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol

2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol (PubChem CID 156838911) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol
PubChem CID156838911
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol
SMILESCc1ccc2nc(Cn3ccc4nc(-c5cc(OCCO)ccc5F)cc-4c3)sc2c1
InChIInChI=1S/C24H20FN3O2S/c1-15-2-5-21-23(10-15)31-24(27-21)14-28-7-6-20-16(13-28)11-22(26-20)18-12-17(30-9-8-29)3-4-19(18)25/h2-7,10-13,29H,8-9,14H2,1H3
InChIKeySWPCRXUVPKDXFW-UHFFFAOYSA-N
XLogP5.13
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol (CID 156838911) is 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol is Cc1ccc2nc(Cn3ccc4nc(-c5cc(OCCO)ccc5F)cc-4c3)sc2c1.
What is the InChIKey of 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol?
The InChIKey is SWPCRXUVPKDXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-15-2-5-21-23(10-15)31-24(27-21)14-28-7-6-20-16(13-28)11-22(26-20)18-12-17(30-9-8-29)3-4-19(18)25/h2-7,10-13,29H,8-9,14H2,1H3.
What are the key properties of 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol?
2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol has a molecular weight of 433.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[5-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-2-yl]phenoxy]ethanol is sourced from PubChem (CID 156838911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).