(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol

C21H28N4O3S — CID 51593377

IUPAC(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
SMILESC[C@@H]1Cc2cc([C@H](O)CN3CCN(c4ccccn4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H28N4O3S/c1-16-13-18-14-17(6-7-19(18)25(16)29(2,27)28)20(26)15-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,14,16,20,26H,9-13,15H2,1-2H3/t16-,20-/m1/s1
InChIKeyICRDMIHVVGYUPH-OXQOHEQNSA-N
MW416.55 g/mol
LogP1.65
Rot. Bonds5

About (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol

(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol (PubChem CID 51593377) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
PubChem CID51593377
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
SMILESC[C@@H]1Cc2cc([C@H](O)CN3CCN(c4ccccn4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H28N4O3S/c1-16-13-18-14-17(6-7-19(18)25(16)29(2,27)28)20(26)15-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,14,16,20,26H,9-13,15H2,1-2H3/t16-,20-/m1/s1
InChIKeyICRDMIHVVGYUPH-OXQOHEQNSA-N
XLogP1.65
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-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

1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51593339
(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
4-(2-fluorophenyl)-1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]piperidin-4-ol
CID 46953602
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
1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46953607
(1R)-1-(4-ethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 95104663
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanol
CID 16677156
6-[1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 10428214
2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 115872740
1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51593609
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689446

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol?
The IUPAC name of (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol (CID 51593377) is (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol.
What is the SMILES notation for (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol?
The canonical SMILES for (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol is C[C@@H]1Cc2cc([C@H](O)CN3CCN(c4ccccn4)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol?
The InChIKey is ICRDMIHVVGYUPH-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16-13-18-14-17(6-7-19(18)25(16)29(2,27)28)20(26)15-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,14,16,20,26H,9-13,15H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol?
(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol has a molecular weight of 416.55 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol is sourced from PubChem (CID 51593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).