1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol

C24H32N2O4S — CID 46953607

IUPAC1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol
SMILESCc1cccc(C2(O)CCN(CC(O)c3ccc4c(c3)CC(C)N4S(C)(=O)=O)CC2)c1
InChIInChI=1S/C24H32N2O4S/c1-17-5-4-6-21(13-17)24(28)9-11-25(12-10-24)16-23(27)19-7-8-22-20(15-19)14-18(2)26(22)31(3,29)30/h4-8,13,15,18,23,27-28H,9-12,14,16H2,1-3H3
InChIKeyPEZAJXVMPSXLTA-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.72
Rot. Bonds5

About 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol

1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol (PubChem CID 46953607) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol
PubChem CID46953607
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol
SMILESCc1cccc(C2(O)CCN(CC(O)c3ccc4c(c3)CC(C)N4S(C)(=O)=O)CC2)c1
InChIInChI=1S/C24H32N2O4S/c1-17-5-4-6-21(13-17)24(28)9-11-25(12-10-24)16-23(27)19-7-8-22-20(15-19)14-18(2)26(22)31(3,29)30/h4-8,13,15,18,23,27-28H,9-12,14,16H2,1-3H3
InChIKeyPEZAJXVMPSXLTA-UHFFFAOYSA-N
XLogP2.72
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluorophenyl)-1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]piperidin-4-ol
CID 46953602
(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-piperidin-1-ylethanol
CID 92584707
1-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51501390
2-(4-benzylpiperidin-1-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol
CID 46953599
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51503053
6-[1-hydroxy-2-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 22736934
(1S)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 51593377
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
N-[4-[(1S)-1-hydroxy-2-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]ethyl]phenyl]acetamide
CID 51501332
1-[2-hydroxy-2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 46954808
1-ethyl-4-(3-methylphenyl)piperidin-4-ol
CID 60894273
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46612490

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol?
The IUPAC name of 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol (CID 46953607) is 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol?
The canonical SMILES for 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol is Cc1cccc(C2(O)CCN(CC(O)c3ccc4c(c3)CC(C)N4S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol?
The InChIKey is PEZAJXVMPSXLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17-5-4-6-21(13-17)24(28)9-11-25(12-10-24)16-23(27)19-7-8-22-20(15-19)14-18(2)26(22)31(3,29)30/h4-8,13,15,18,23,27-28H,9-12,14,16H2,1-3H3.
What are the key properties of 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol?
1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol has a molecular weight of 444.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]-4-(3-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 46953607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).