[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate

C20H22FN3O4S — CID 155231634

IUPAC[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COC(=O)CN(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H22FN3O4S/c1-4-17(25)15-10-29-20(22-15)19(27)14-8-24(11-28-18(26)9-23(2)3)16-7-12(21)5-6-13(14)16/h5-8,10,17,25H,4,9,11H2,1-3H3/t17-/m0/s1
InChIKeyOIEKQMCTNPOUSG-KRWDZBQOSA-N
MW419.48 g/mol
LogP2.97
Rot. Bonds8

About [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate

[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate (PubChem CID 155231634) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
PubChem CID155231634
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COC(=O)CN(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H22FN3O4S/c1-4-17(25)15-10-29-20(22-15)19(27)14-8-24(11-28-18(26)9-23(2)3)16-7-12(21)5-6-13(14)16/h5-8,10,17,25H,4,9,11H2,1-3H3/t17-/m0/s1
InChIKeyOIEKQMCTNPOUSG-KRWDZBQOSA-N
XLogP2.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate 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 [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate (CID 155231634) is [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate is CC[C@H](O)c1csc(C(=O)c2cn(COC(=O)CN(C)C)c3cc(F)ccc23)n1.
What is the InChIKey of [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate?
The InChIKey is OIEKQMCTNPOUSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-4-17(25)15-10-29-20(22-15)19(27)14-8-24(11-28-18(26)9-23(2)3)16-7-12(21)5-6-13(14)16/h5-8,10,17,25H,4,9,11H2,1-3H3/t17-/m0/s1.
What are the key properties of [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate?
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 419.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 155231634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).