3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole

C21H25N3O — CID 712566

IUPAC3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3O/c1-25-21-9-5-2-6-17(21)15-23-10-12-24(13-11-23)16-18-14-22-20-8-4-3-7-19(18)20/h2-9,14,22H,10-13,15-16H2,1H3
InChIKeyBIVHXLHJYYVUFG-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.49
Rot. Bonds5

About 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole

3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 712566) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID712566
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3O/c1-25-21-9-5-2-6-17(21)15-23-10-12-24(13-11-23)16-18-14-22-20-8-4-3-7-19(18)20/h2-9,14,22H,10-13,15-16H2,1H3
InChIKeyBIVHXLHJYYVUFG-UHFFFAOYSA-N
XLogP3.49
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
3-[[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole
CID 155258071
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
CID 29151277
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 712566) is 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is COc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is BIVHXLHJYYVUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-25-21-9-5-2-6-17(21)15-23-10-12-24(13-11-23)16-18-14-22-20-8-4-3-7-19(18)20/h2-9,14,22H,10-13,15-16H2,1H3.
What are the key properties of 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 335.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 712566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).