(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one

C15H16BrFN2O2 — CID 161044818

IUPAC(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C15H16BrFN2O2/c1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12/h6-9H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyKXSDIZQFOQMHJU-BDAKNGLRSA-N
MW355.21 g/mol
LogP3.61
Rot. Bonds3

About (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one (PubChem CID 161044818) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one
PubChem CID161044818
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C15H16BrFN2O2/c1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12/h6-9H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyKXSDIZQFOQMHJU-BDAKNGLRSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126664233
(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126664234
(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one
CID 126664257
4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one
CID 126664258
6-Bromo-3-fluoro-4-methoxy-2-methyl-2H-indazole
CID 126681012
(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 126681021
(3R,4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
CID 126701667
6-bromo-3-fluoro-2-methyl-4-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]indazole
CID 150951128
6-Bromo-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-3-amine
CID 162364486
6-Bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole
CID 172606021
(4R)-4-[1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 175135442
(4R)-4-[1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one
CID 175355724

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one (CID 161044818) is (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one?
The InChIKey is KXSDIZQFOQMHJU-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12/h6-9H,3-5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one has a molecular weight of 355.21 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 161044818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).