(3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide

C32H30N4O5 — CID 98443946

About (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide

(3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 98443946) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 98443946
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: COc1cc([C@H](CC(=O)NCCc2ccccn2)c2c[nH]c3ccc([N+](=O)[O-])cc23)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H30N4O5/c1-40-31-17-23(10-13-30(31)41-21-22-7-3-2-4-8-22)26(19-32(37)34-16-14-24-9-5-6-15-33-24)28-20-35-29-12-11-25(36(38)39)18-27(28)29/h2-13,15,17-18,20,26,35H,14,16,19,21H2,1H3,(H,34,37)/t26-/m0/s1
• InChIKey: YZTQEJQQJRRCFF-SANMLTNESA-N
• XLogP: 5.94
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide?

The IUPAC name of (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide (CID 98443946) is (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide.

What is the SMILES notation for (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide?

The canonical SMILES for (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide is COc1cc([C@H](CC(=O)NCCc2ccccn2)c2c[nH]c3ccc([N+](=O)[O-])cc23)ccc1OCc1ccccc1.

What is the InChIKey of (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide?

The InChIKey is YZTQEJQQJRRCFF-SANMLTNESA-N. The full InChI is InChI=1S/C32H30N4O5/c1-40-31-17-23(10-13-30(31)41-21-22-7-3-2-4-8-22)26(19-32(37)34-16-14-24-9-5-6-15-33-24)28-20-35-29-12-11-25(36(38)39)18-27(28)29/h2-13,15,17-18,20,26,35H,14,16,19,21H2,1H3,(H,34,37)/t26-/m0/s1.

What are the key properties of (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide?

(3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 550.62 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 98443946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).