2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol

C21H32N2O3S — CID 16676851

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol
SMILESCC1Cc2cc(C(O)CN3CCC4CCCCC4C3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H32N2O3S/c1-15-11-19-12-17(7-8-20(19)23(15)27(2,25)26)21(24)14-22-10-9-16-5-3-4-6-18(16)13-22/h7-8,12,15-16,18,21,24H,3-6,9-11,13-14H2,1-2H3
InChIKeyFFGZQGVHUYYKTP-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.94
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol (PubChem CID 16676851) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol
PubChem CID16676851
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol
SMILESCC1Cc2cc(C(O)CN3CCC4CCCCC4C3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H32N2O3S/c1-15-11-19-12-17(7-8-20(19)23(15)27(2,25)26)21(24)14-22-10-9-16-5-3-4-6-18(16)13-22/h7-8,12,15-16,18,21,24H,3-6,9-11,13-14H2,1-2H3
InChIKeyFFGZQGVHUYYKTP-UHFFFAOYSA-N
XLogP2.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-piperidin-1-ylethanol
CID 92584707
2-(4-benzylpiperidin-1-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol
CID 46953599
1-[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965248
(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 51593377
1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46953607
4-(2-fluorophenyl)-1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]piperidin-4-ol
CID 46953602
[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 46965260
[6-[(1S)-2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 124786858
1-[5-[1-hydroxy-2-(3-methylpiperidin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 16676708
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
1-[6-[1-hydroxy-2-(3-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16672044
5-ethyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole
CID 84761078

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol (CID 16676851) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol is CC1Cc2cc(C(O)CN3CCC4CCCCC4C3)ccc2N1S(C)(=O)=O.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol?
The InChIKey is FFGZQGVHUYYKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15-11-19-12-17(7-8-20(19)23(15)27(2,25)26)21(24)14-22-10-9-16-5-3-4-6-18(16)13-22/h7-8,12,15-16,18,21,24H,3-6,9-11,13-14H2,1-2H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol has a molecular weight of 392.57 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol is sourced from PubChem (CID 16676851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).