[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate

C28H28FN3O5S — CID 155231671

IUPAC[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COC(=O)c3ccc(CN4CCOCC4)cc3)c3cc(F)ccc23)n1
InChIInChI=1S/C28H28FN3O5S/c1-2-25(33)23-16-38-27(30-23)26(34)22-15-32(24-13-20(29)7-8-21(22)24)17-37-28(35)19-5-3-18(4-6-19)14-31-9-11-36-12-10-31/h3-8,13,15-16,25,33H,2,9-12,14,17H2,1H3/t25-/m0/s1
InChIKeyMIISSCURNXWWIK-VWLOTQADSA-N
MW537.61 g/mol
LogP4.56
Rot. Bonds9

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

[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 155231671) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
PubChem CID155231671
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC Name[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COC(=O)c3ccc(CN4CCOCC4)cc3)c3cc(F)ccc23)n1
InChIInChI=1S/C28H28FN3O5S/c1-2-25(33)23-16-38-27(30-23)26(34)22-15-32(24-13-20(29)7-8-21(22)24)17-37-28(35)19-5-3-18(4-6-19)14-31-9-11-36-12-10-31/h3-8,13,15-16,25,33H,2,9-12,14,17H2,1H3/t25-/m0/s1
InChIKeyMIISSCURNXWWIK-VWLOTQADSA-N
XLogP4.56
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate (CID 155231671) is [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate is CC[C@H](O)c1csc(C(=O)c2cn(COC(=O)c3ccc(CN4CCOCC4)cc3)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 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is MIISSCURNXWWIK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-2-25(33)23-16-38-27(30-23)26(34)22-15-32(24-13-20(29)7-8-21(22)24)17-37-28(35)19-5-3-18(4-6-19)14-31-9-11-36-12-10-31/h3-8,13,15-16,25,33H,2,9-12,14,17H2,1H3/t25-/m0/s1.
What are the key properties of [6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 537.61 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 155231671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).