trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one

C15H16ClNO — CID 7353942

IUPACtrans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1
InChIInChI=1S/C15H16ClNO/c1-9-2-4-11(15(18)6-9)13-8-17-14-5-3-10(16)7-12(13)14/h3,5,7-9,11,17H,2,4,6H2,1H3/t9-,11+/m1/s1
InChIKeyAAUCUKYTWAGRNG-KOLCDFICSA-N
MW261.75 g/mol
LogP4.29
Rot. Bonds1

About trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one

trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one (PubChem CID 7353942) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one
PubChem CID7353942
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Nametrans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1
InChIInChI=1S/C15H16ClNO/c1-9-2-4-11(15(18)6-9)13-8-17-14-5-3-10(16)7-12(13)14/h3,5,7-9,11,17H,2,4,6H2,1H3/t9-,11+/m1/s1
InChIKeyAAUCUKYTWAGRNG-KOLCDFICSA-N
XLogP4.29
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(2S,5S)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one
CID 7353943
4-(5-chloro-1H-indol-3-yl)cyclohexan-1-one
CID 18414110
(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one
CID 102198835
3-(5-chloro-1H-indol-3-yl)-2,3-dihydro-1H-inden-1-ol
CID 68911432
3-(4-tert-butylcyclohexyl)-5-chloro-1H-indole
CID 106985287
2-(5-fluoro-1H-indol-3-yl)cyclobutan-1-one
CID 162402410
(3R)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 124677172
(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 124677171
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 113087458
2-(5-chloro-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391989
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
1-methyl-3-(5-methyl-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 15326271

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one (CID 7353942) is trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one is C[C@@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1.
What is the InChIKey of trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one?
The InChIKey is AAUCUKYTWAGRNG-KOLCDFICSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-9-2-4-11(15(18)6-9)13-8-17-14-5-3-10(16)7-12(13)14/h3,5,7-9,11,17H,2,4,6H2,1H3/t9-,11+/m1/s1.
What are the key properties of trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one?
trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one has a molecular weight of 261.75 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-(5-chloro-1H-indol-3-yl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 7353942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).