1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride

C25H24Cl2N2O2 — CID 17157830

About 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride (PubChem CID 17157830) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
• PubChem CID: 17157830
• Molecular Formula: C25H24Cl2N2O2
• Molecular Weight: 455.39 g/mol
• Exact Mass: 454.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
• SMILES: Cc1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1Cl.Cl
• InChI: InChI=1S/C25H23ClN2O2.ClH/c1-17-21(14-27-13-18-10-11-24-25(12-18)30-16-29-24)20-7-3-5-9-23(20)28(17)15-19-6-2-4-8-22(19)26;/h2-12,27H,13-16H2,1H3;1H
• InChIKey: GLHFKKIGLJPEPH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 35.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride (CID 17157830) is 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride is Cc1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1Cl.Cl.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride?

The InChIKey is GLHFKKIGLJPEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2.ClH/c1-17-21(14-27-13-18-10-11-24-25(12-18)30-16-29-24)20-7-3-5-9-23(20)28(17)15-19-6-2-4-8-22(19)26;/h2-12,27H,13-16H2,1H3;1H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride?

1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride has a molecular weight of 455.39 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 17157830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).