(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol

C23H29N3O — CID 2030937

IUPAC(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
SMILESCc1cccc(N2CCN(C[C@@H](O)c3c(C)[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C23H29N3O/c1-16-7-6-10-21(17(16)2)26-13-11-25(12-14-26)15-22(27)23-18(3)24-20-9-5-4-8-19(20)23/h4-10,22,24,27H,11-15H2,1-3H3/t22-/m1/s1
InChIKeyOYEQUBUEWXNEPF-JOCHJYFZSA-N
MW363.51 g/mol
LogP3.95
Rot. Bonds4

About (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol

(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol (PubChem CID 2030937) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
PubChem CID2030937
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
SMILESCc1cccc(N2CCN(C[C@@H](O)c3c(C)[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C23H29N3O/c1-16-7-6-10-21(17(16)2)26-13-11-25(12-14-26)15-22(27)23-18(3)24-20-9-5-4-8-19(20)23/h4-10,22,24,27H,11-15H2,1-3H3/t22-/m1/s1
InChIKeyOYEQUBUEWXNEPF-JOCHJYFZSA-N
XLogP3.95
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
CID 46966093
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
CID 3754494
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110883261
1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride
CID 44659379
(1R)-1-(2,5-dimethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 92736497
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-(2-methyl-1H-indol-3-yl)-2-sulfanylethanol
CID 116830002
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92606049
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 66454764
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
CID 4906314

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol?
The IUPAC name of (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol (CID 2030937) is (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol.
What is the SMILES notation for (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol?
The canonical SMILES for (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol is Cc1cccc(N2CCN(C[C@@H](O)c3c(C)[nH]c4ccccc34)CC2)c1C.
What is the InChIKey of (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol?
The InChIKey is OYEQUBUEWXNEPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29N3O/c1-16-7-6-10-21(17(16)2)26-13-11-25(12-14-26)15-22(27)23-18(3)24-20-9-5-4-8-19(20)23/h4-10,22,24,27H,11-15H2,1-3H3/t22-/m1/s1.
What are the key properties of (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol?
(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol has a molecular weight of 363.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol is sourced from PubChem (CID 2030937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).