2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol

C16H22ClNO — CID 82982851

IUPAC2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol
SMILESCC(c1cc(Cl)ccc1O)N1CCC2CCCCC21
InChIInChI=1S/C16H22ClNO/c1-11(14-10-13(17)6-7-16(14)19)18-9-8-12-4-2-3-5-15(12)18/h6-7,10-12,15,19H,2-5,8-9H2,1H3
InChIKeyHUGAIFKRCLRAMK-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.37
Rot. Bonds2

About 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol

2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol (PubChem CID 82982851) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol
PubChem CID82982851
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol
SMILESCC(c1cc(Cl)ccc1O)N1CCC2CCCCC21
InChIInChI=1S/C16H22ClNO/c1-11(14-10-13(17)6-7-16(14)19)18-9-8-12-4-2-3-5-15(12)18/h6-7,10-12,15,19H,2-5,8-9H2,1H3
InChIKeyHUGAIFKRCLRAMK-UHFFFAOYSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]phenol
CID 82983162
2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol
CID 82982157
4-chloro-2-[1-(2,6-dimethylpiperidin-1-yl)ethyl]phenol
CID 82974788
4-chloro-2-(1-piperidin-1-ylethyl)phenol
CID 82977404
4-chloro-2-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenol
CID 82976879
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
CID 82980108
2-[1-(2-cyclopentylpyrrolidin-1-yl)ethyl]-5-methoxyphenol
CID 82956837
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
2-[1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-5-methoxyphenol
CID 82980642
4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol
CID 82981091
4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
CID 82747100
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
CID 102727237

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol?
The IUPAC name of 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol (CID 82982851) is 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol.
What is the SMILES notation for 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol?
The canonical SMILES for 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol is CC(c1cc(Cl)ccc1O)N1CCC2CCCCC21.
What is the InChIKey of 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol?
The InChIKey is HUGAIFKRCLRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11(14-10-13(17)6-7-16(14)19)18-9-8-12-4-2-3-5-15(12)18/h6-7,10-12,15,19H,2-5,8-9H2,1H3.
What are the key properties of 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol?
2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol has a molecular weight of 279.81 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol is sourced from PubChem (CID 82982851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).