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

C28H28FN3O4S — CID 155713351

IUPAC[6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
SMILESCCCc1csc(C(=O)c2cn(COC(=O)c3ccc(CN4CCOCC4)cc3)c3cc(F)ccc23)n1
InChIInChI=1S/C28H28FN3O4S/c1-2-3-22-17-37-27(30-22)26(33)24-16-32(25-14-21(29)8-9-23(24)25)18-36-28(34)20-6-4-19(5-7-20)15-31-10-12-35-13-11-31/h4-9,14,16-17H,2-3,10-13,15,18H2,1H3
InChIKeyZEHJLSOUSUBAIZ-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.07
Rot. Bonds9

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

[6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 155713351) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
PubChem CID155713351
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name[6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
SMILESCCCc1csc(C(=O)c2cn(COC(=O)c3ccc(CN4CCOCC4)cc3)c3cc(F)ccc23)n1
InChIInChI=1S/C28H28FN3O4S/c1-2-3-22-17-37-27(30-22)26(33)24-16-32(25-14-21(29)8-9-23(24)25)18-36-28(34)20-6-4-19(5-7-20)15-31-10-12-35-13-11-31/h4-9,14,16-17H,2-3,10-13,15,18H2,1H3
InChIKeyZEHJLSOUSUBAIZ-UHFFFAOYSA-N
XLogP5.07
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate (CID 155713351) is [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate is CCCc1csc(C(=O)c2cn(COC(=O)c3ccc(CN4CCOCC4)cc3)c3cc(F)ccc23)n1.
What is the InChIKey of [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is ZEHJLSOUSUBAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-2-3-22-17-37-27(30-22)26(33)24-16-32(25-14-21(29)8-9-23(24)25)18-36-28(34)20-6-4-19(5-7-20)15-31-10-12-35-13-11-31/h4-9,14,16-17H,2-3,10-13,15,18H2,1H3.
What are the key properties of [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
[6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 521.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-(4-propyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 155713351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).