[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

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)carbonyl]-1H-indol-1-yl}acetic acid
CID 11292212
ethyl [3-(2-thienylcarbonyl)-1H-indol-1-yl]acetate
CID 963211
[3-(2-thienylcarbonyl)-1H-indol-1-yl]acetic acid
CID 2212703
5-[4-[[Bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
CID 162644108
Indolokine A5
CID 23651846
[3-(Thiophene-2-carbonyl)-indol-1-yl]-acetic acid methyl ester
CID 651909
(1-Prop-2-enylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168268999
(1-Methylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168283088
(1-Benzylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168295332
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
1-[2-(7-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 152280359

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).