1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride

C29H34Cl3N3 — CID 17159480

IUPAC1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride
SMILESCc1c(CNC2CCN(Cc3ccccc3)CC2)c2ccccc2n1Cc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C29H32ClN3.2ClH/c1-22-27(19-31-25-15-17-32(18-16-25)20-23-9-3-2-4-10-23)26-12-6-8-14-29(26)33(22)21-24-11-5-7-13-28(24)30;;/h2-14,25,31H,15-21H2,1H3;2*1H
InChIKeyGRBAWDKBJUGPTH-UHFFFAOYSA-N
MW530.97 g/mol
LogP7.25
Rot. Bonds7

About 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 17159480) has the molecular formula C29H34Cl3N3 and a molecular weight of 530.97 g/mol. Its IUPAC name is 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID17159480
Molecular FormulaC29H34Cl3N3
Molecular Weight530.97 g/mol
Exact Mass529.18
IUPAC Name1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride
SMILESCc1c(CNC2CCN(Cc3ccccc3)CC2)c2ccccc2n1Cc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C29H32ClN3.2ClH/c1-22-27(19-31-25-15-17-32(18-16-25)20-23-9-3-2-4-10-23)26-12-6-8-14-29(26)33(22)21-24-11-5-7-13-28(24)30;;/h2-14,25,31H,15-21H2,1H3;2*1H
InChIKeyGRBAWDKBJUGPTH-UHFFFAOYSA-N
XLogP7.25
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
CID 17157793
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 17157794
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylpropan-1-amine
CID 17157762
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
CID 17157200
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17159795
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210334
1-benzyl-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]piperidin-4-amine
CID 4848760
1-benzyl-N-[(2-bromophenyl)methyl]piperidin-4-amine
CID 23738592
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211445
(3S)-1-benzyl-N-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 30034860

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride (CID 17159480) is 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride is Cc1c(CNC2CCN(Cc3ccccc3)CC2)c2ccccc2n1Cc1ccccc1Cl.Cl.Cl.
What is the InChIKey of 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is GRBAWDKBJUGPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3.2ClH/c1-22-27(19-31-25-15-17-32(18-16-25)20-23-9-3-2-4-10-23)26-12-6-8-14-29(26)33(22)21-24-11-5-7-13-28(24)30;;/h2-14,25,31H,15-21H2,1H3;2*1H.
What are the key properties of 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 530.97 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 17159480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).