1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride

C24H32ClN3O — CID 44659379

IUPAC1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride
SMILESCc1ccc2c(C(O)C[NH+]3CCN(c4cccc(C)c4C)CC3)c(C)[nH]c2c1.[Cl-]
InChIInChI=1S/C24H31N3O.ClH/c1-16-8-9-20-21(14-16)25-19(4)24(20)23(28)15-26-10-12-27(13-11-26)22-7-5-6-17(2)18(22)3;/h5-9,14,23,25,28H,10-13,15H2,1-4H3;1H
InChIKeyOXICXOUMZQJXBG-UHFFFAOYSA-N
MW413.99 g/mol
LogP-0.16
Rot. Bonds4

About 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride

1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride (PubChem CID 44659379) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride
PubChem CID44659379
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride
SMILESCc1ccc2c(C(O)C[NH+]3CCN(c4cccc(C)c4C)CC3)c(C)[nH]c2c1.[Cl-]
InChIInChI=1S/C24H31N3O.ClH/c1-16-8-9-20-21(14-16)25-19(4)24(20)23(28)15-26-10-12-27(13-11-26)22-7-5-6-17(2)18(22)3;/h5-9,14,23,25,28H,10-13,15H2,1-4H3;1H
InChIKeyOXICXOUMZQJXBG-UHFFFAOYSA-N
XLogP-0.16
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
CID 2030937
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanol
CID 142710465
7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135807949
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
[4-amino-1-(2,3-dimethylphenyl)piperidin-4-yl]methanol
CID 117012107
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
CID 46966093

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride?
The IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride (CID 44659379) is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride.
What is the SMILES notation for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride?
The canonical SMILES for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride is Cc1ccc2c(C(O)C[NH+]3CCN(c4cccc(C)c4C)CC3)c(C)[nH]c2c1.[Cl-].
What is the InChIKey of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride?
The InChIKey is OXICXOUMZQJXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O.ClH/c1-16-8-9-20-21(14-16)25-19(4)24(20)23(28)15-26-10-12-27(13-11-26)22-7-5-6-17(2)18(22)3;/h5-9,14,23,25,28H,10-13,15H2,1-4H3;1H.
What are the key properties of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride?
1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride has a molecular weight of 413.99 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride is sourced from PubChem (CID 44659379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).