2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol

C21H25N3O — CID 155953195

IUPAC2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCN(Cc3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C21H25N3O/c1-16-6-7-21(25)18(12-16)14-23-8-10-24(11-9-23)15-19-13-17-4-2-3-5-20(17)22-19/h2-7,12-13,22,25H,8-11,14-15H2,1H3
InChIKeyYTBYANFKLKZTNF-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.50
Rot. Bonds4

About 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol

2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol (PubChem CID 155953195) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol
PubChem CID155953195
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCN(Cc3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C21H25N3O/c1-16-6-7-21(25)18(12-16)14-23-8-10-24(11-9-23)15-19-13-17-4-2-3-5-20(17)22-19/h2-7,12-13,22,25H,8-11,14-15H2,1H3
InChIKeyYTBYANFKLKZTNF-UHFFFAOYSA-N
XLogP3.50
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 818475
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole
CID 76995991
[4-(1H-indol-2-ylmethyl)piperazin-1-yl]-(7-methyl-1H-indol-2-yl)methanone
CID 155953233
1-(1H-indol-2-ylmethyl)-4-pyridin-4-ylpiperidin-4-ol
CID 156898163
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
6-(1H-indol-2-ylmethyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912897
3-(1H-imidazol-5-yl)-1-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 166247184
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 82979879
2-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 22580384
6-(1H-indol-2-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol (CID 155953195) is 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol is Cc1ccc(O)c(CN2CCN(Cc3cc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol?
The InChIKey is YTBYANFKLKZTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-16-6-7-21(25)18(12-16)14-23-8-10-24(11-9-23)15-19-13-17-4-2-3-5-20(17)22-19/h2-7,12-13,22,25H,8-11,14-15H2,1H3.
What are the key properties of 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol?
2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol has a molecular weight of 335.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-2-ylmethyl)piperazin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 155953195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).