N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C25H25ClN4O2 — CID 17157939

About N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 17157939) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
• PubChem CID: 17157939
• Molecular Formula: C25H25ClN4O2
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.17
• IUPAC Name: N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
• SMILES: Cc1c(CNCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H25ClN4O2/c1-18-23(16-27-14-15-28-20-10-12-21(13-11-20)30(31)32)22-7-3-5-9-25(22)29(18)17-19-6-2-4-8-24(19)26/h2-13,27-28H,14-17H2,1H3
• InChIKey: QSTMXPHTUAWOKM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 72.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 17157939) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is Cc1c(CNCCNc2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl.

What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

The InChIKey is QSTMXPHTUAWOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-18-23(16-27-14-15-28-20-10-12-21(13-11-20)30(31)32)22-7-3-5-9-25(22)29(18)17-19-6-2-4-8-24(19)26/h2-13,27-28H,14-17H2,1H3.

What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 448.95 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 17157939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).