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

C25H24Cl2N4O2 — CID 17157977

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

N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine (PubChem CID 17157977) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine
• PubChem CID: 17157977
• Molecular Formula: C25H24Cl2N4O2
• Molecular Weight: 483.40 g/mol
• Exact Mass: 482.13
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine
• SMILES: Cc1c(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H24Cl2N4O2/c1-17-21(15-28-12-13-29-24-11-10-19(31(32)33)14-23(24)27)20-7-3-5-9-25(20)30(17)16-18-6-2-4-8-22(18)26/h2-11,14,28-29H,12-13,15-16H2,1H3
• InChIKey: RQNPOSNISGGTJV-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 72.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	6.41
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'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine (CID 17157977) is N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine.

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

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine is Cc1c(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2n1Cc1ccccc1Cl.

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

The InChIKey is RQNPOSNISGGTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-17-21(15-28-12-13-29-24-11-10-19(31(32)33)14-23(24)27)20-7-3-5-9-25(20)30(17)16-18-6-2-4-8-22(18)26/h2-11,14,28-29H,12-13,15-16H2,1H3.

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

N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 483.40 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 17157977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).