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

C21H25N3 — CID 674171

IUPAC3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESCc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3/c1-17-6-2-3-7-18(17)15-23-10-12-24(13-11-23)16-19-14-22-21-9-5-4-8-20(19)21/h2-9,14,22H,10-13,15-16H2,1H3
InChIKeyQNWXAGVINFNQQO-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.79
Rot. Bonds4

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

3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 674171) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID674171
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESCc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3/c1-17-6-2-3-7-18(17)15-23-10-12-24(13-11-23)16-19-14-22-21-9-5-4-8-20(19)21/h2-9,14,22H,10-13,15-16H2,1H3
InChIKeyQNWXAGVINFNQQO-UHFFFAOYSA-N
XLogP3.79
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 712566
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
CID 110397518
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
3-[[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]-1H-indole
CID 124970706
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
(5S)-5-(1H-indol-3-ylmethyl)-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2615738
5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol
CID 155258161

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 674171) is 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is Cc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is QNWXAGVINFNQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-17-6-2-3-7-18(17)15-23-10-12-24(13-11-23)16-19-14-22-21-9-5-4-8-20(19)21/h2-9,14,22H,10-13,15-16H2,1H3.
What are the key properties of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 319.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 674171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).