[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate

C21H24FN3O3S — CID 155213732

IUPAC[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
SMILESCC[C@H](OC(=O)CCCN(C)C)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C21H24FN3O3S/c1-4-18(28-19(26)6-5-9-25(2)3)17-12-29-21(24-17)20(27)15-11-23-16-10-13(22)7-8-14(15)16/h7-8,10-12,18,23H,4-6,9H2,1-3H3/t18-/m0/s1
InChIKeyDOONANFKABGXFM-SFHVURJKSA-N
MW417.51 g/mol
LogP4.33
Rot. Bonds9

About [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate

[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate (PubChem CID 155213732) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
PubChem CID155213732
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
SMILESCC[C@H](OC(=O)CCCN(C)C)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C21H24FN3O3S/c1-4-18(28-19(26)6-5-9-25(2)3)17-12-29-21(24-17)20(27)15-11-23-16-10-13(22)7-8-14(15)16/h7-8,10-12,18,23H,4-6,9H2,1-3H3/t18-/m0/s1
InChIKeyDOONANFKABGXFM-SFHVURJKSA-N
XLogP4.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate?
The IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate (CID 155213732) is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate is CC[C@H](OC(=O)CCCN(C)C)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate?
The InChIKey is DOONANFKABGXFM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-4-18(28-19(26)6-5-9-25(2)3)17-12-29-21(24-17)20(27)15-11-23-16-10-13(22)7-8-14(15)16/h7-8,10-12,18,23H,4-6,9H2,1-3H3/t18-/m0/s1.
What are the key properties of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate?
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate has a molecular weight of 417.51 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 155213732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).