2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine

C18H21FN2S — CID 46884735

IUPAC2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine
SMILESC[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIInChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1
InChIKeyIBILQKIYEWGQDQ-GFCCVEGCSA-N
MW316.45 g/mol
LogP4.35
Rot. Bonds5

About 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine

2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine (PubChem CID 46884735) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine
PubChem CID46884735
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine
SMILESC[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIInChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1
InChIKeyIBILQKIYEWGQDQ-GFCCVEGCSA-N
XLogP4.35
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine (CID 46884735) is 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine is C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1.
What is the InChIKey of 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine?
The InChIKey is IBILQKIYEWGQDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine?
2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine has a molecular weight of 316.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1H-inden-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46884735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).