[6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone

C28H22FN3O2S — CID 19379132

IUPAC[6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone
SMILESO=C(c1ccn2c1CSC2c1cccnc1)c1cn(CCO)c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C28H22FN3O2S/c29-21-6-3-18(4-7-21)19-5-8-22-24(16-31(12-13-33)25(22)14-19)27(34)23-9-11-32-26(23)17-35-28(32)20-2-1-10-30-15-20/h1-11,14-16,28,33H,12-13,17H2
InChIKeyMSJKJRQWFYHPIY-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.66
Rot. Bonds6

About [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone

[6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone (PubChem CID 19379132) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone
PubChem CID19379132
Molecular FormulaC28H22FN3O2S
Molecular Weight483.57 g/mol
Exact Mass483.14
IUPAC Name[6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone
SMILESO=C(c1ccn2c1CSC2c1cccnc1)c1cn(CCO)c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C28H22FN3O2S/c29-21-6-3-18(4-7-21)19-5-8-22-24(16-31(12-13-33)25(22)14-19)27(34)23-9-11-32-26(23)17-35-28(32)20-2-1-10-30-15-20/h1-11,14-16,28,33H,12-13,17H2
InChIKeyMSJKJRQWFYHPIY-UHFFFAOYSA-N
XLogP5.66
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone?
The IUPAC name of [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone (CID 19379132) is [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone.
What is the SMILES notation for [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone?
The canonical SMILES for [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone is O=C(c1ccn2c1CSC2c1cccnc1)c1cn(CCO)c2cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone?
The InChIKey is MSJKJRQWFYHPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c29-21-6-3-18(4-7-21)19-5-8-22-24(16-31(12-13-33)25(22)14-19)27(34)23-9-11-32-26(23)17-35-28(32)20-2-1-10-30-15-20/h1-11,14-16,28,33H,12-13,17H2.
What are the key properties of [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone?
[6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone has a molecular weight of 483.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)methanone is sourced from PubChem (CID 19379132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).