2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide

C25H23ClN4O3 — CID 40943129

About 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide (PubChem CID 40943129) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
• PubChem CID: 40943129
• Molecular Formula: C25H23ClN4O3
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.15
• IUPAC Name: 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
• SMILES: CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C25H23ClN4O3/c1-29(2)17-9-7-16(8-10-17)21(22-15-27-24-6-4-3-5-19(22)24)14-28-25(31)20-12-11-18(30(32)33)13-23(20)26/h3-13,15,21,27H,14H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: KJCNIYAAQOJHQD-NRFANRHFSA-N
• XLogP: 5.36
• TPSA: 91.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide (CID 40943129) is 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide is CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

The InChIKey is KJCNIYAAQOJHQD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-29(2)17-9-7-16(8-10-17)21(22-15-27-24-6-4-3-5-19(22)24)14-28-25(31)20-12-11-18(30(32)33)13-23(20)26/h3-13,15,21,27H,14H2,1-2H3,(H,28,31)/t21-/m0/s1.

What are the key properties of 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide has a molecular weight of 462.94 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 40943129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).