(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one

C13H12BrNO — CID 99646312

IUPAC(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one
SMILESO=C1CC[C@H](c2c[nH]c3cc(Br)ccc23)C1
InChIInChI=1S/C13H12BrNO/c14-9-2-4-11-12(7-15-13(11)6-9)8-1-3-10(16)5-8/h2,4,6-8,15H,1,3,5H2/t8-/m0/s1
InChIKeyTWDVYIPKPMKBCL-QMMMGPOBSA-N
MW278.15 g/mol
LogP3.77
Rot. Bonds1

About (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one

(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one (PubChem CID 99646312) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one
PubChem CID99646312
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one
SMILESO=C1CC[C@H](c2c[nH]c3cc(Br)ccc23)C1
InChIInChI=1S/C13H12BrNO/c14-9-2-4-11-12(7-15-13(11)6-9)8-1-3-10(16)5-8/h2,4,6-8,15H,1,3,5H2/t8-/m0/s1
InChIKeyTWDVYIPKPMKBCL-QMMMGPOBSA-N
XLogP3.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one?
The IUPAC name of (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one (CID 99646312) is (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one.
What is the SMILES notation for (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one?
The canonical SMILES for (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one is O=C1CC[C@H](c2c[nH]c3cc(Br)ccc23)C1.
What is the InChIKey of (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one?
The InChIKey is TWDVYIPKPMKBCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12BrNO/c14-9-2-4-11-12(7-15-13(11)6-9)8-1-3-10(16)5-8/h2,4,6-8,15H,1,3,5H2/t8-/m0/s1.
What are the key properties of (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one?
(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one has a molecular weight of 278.15 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one is sourced from PubChem (CID 99646312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).