3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

C29H23ClN4O4 — CID 83290070

About 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 83290070) has the molecular formula C29H23ClN4O4 and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 83290070
• Molecular Formula: C29H23ClN4O4
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.14
• IUPAC Name: 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• SMILES: O=C(CC(c1cccc(Oc2ccc(Cl)cc2)c1)c1c[nH]c2ccc([N+](=O)[O-])cc12)NCc1ccncc1
• InChI: InChI=1S/C29H23ClN4O4/c30-21-4-7-23(8-5-21)38-24-3-1-2-20(14-24)25(16-29(35)33-17-19-10-12-31-13-11-19)27-18-32-28-9-6-22(34(36)37)15-26(27)28/h1-15,18,25,32H,16-17H2,(H,33,35)
• InChIKey: QNNQISDDIAPXEW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 110.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide (CID 83290070) is 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide is O=C(CC(c1cccc(Oc2ccc(Cl)cc2)c1)c1c[nH]c2ccc([N+](=O)[O-])cc12)NCc1ccncc1.

What is the InChIKey of 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is QNNQISDDIAPXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O4/c30-21-4-7-23(8-5-21)38-24-3-1-2-20(14-24)25(16-29(35)33-17-19-10-12-31-13-11-19)27-18-32-28-9-6-22(34(36)37)15-26(27)28/h1-15,18,25,32H,16-17H2,(H,33,35).

What are the key properties of 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide?

3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 526.98 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 83290070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).