3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one

C23H28FN3O2S — CID 147889603

IUPAC3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H28FN3O2S/c1-2-3-4-16(11-17-14-25-20-6-5-18(24)13-19(17)20)12-21(28)22-15-26-23(30-22)27-7-9-29-10-8-27/h5-6,13-16,25H,2-4,7-12H2,1H3
InChIKeyICAALPMZWQNHSI-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.22
Rot. Bonds9

About 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one

3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one (PubChem CID 147889603) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one
PubChem CID147889603
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H28FN3O2S/c1-2-3-4-16(11-17-14-25-20-6-5-18(24)13-19(17)20)12-21(28)22-15-26-23(30-22)27-7-9-29-10-8-27/h5-6,13-16,25H,2-4,7-12H2,1H3
InChIKeyICAALPMZWQNHSI-UHFFFAOYSA-N
XLogP5.22
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?
The IUPAC name of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one (CID 147889603) is 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one.
What is the SMILES notation for 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?
The canonical SMILES for 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?
The InChIKey is ICAALPMZWQNHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-2-3-4-16(11-17-14-25-20-6-5-18(24)13-19(17)20)12-21(28)22-15-26-23(30-22)27-7-9-29-10-8-27/h5-6,13-16,25H,2-4,7-12H2,1H3.
What are the key properties of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one?
3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one has a molecular weight of 429.56 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one is sourced from PubChem (CID 147889603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).