(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide

C34H30ClFN4O3 — CID 126026394

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide (PubChem CID 126026394) has the molecular formula C34H30ClFN4O3 and a molecular weight of 597.09 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
• PubChem CID: 126026394
• Molecular Formula: C34H30ClFN4O3
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.20
• IUPAC Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
• SMILES: Cc1c(/C=N\NC(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(F)cc1
• InChI: InChI=1S/C34H30ClFN4O3/c1-23-30(29-9-5-6-10-32(29)40(23)21-25-11-15-27(36)16-12-25)20-37-39-34(42)31(19-24-7-3-2-4-8-24)38-33(41)22-43-28-17-13-26(35)14-18-28/h2-18,20,31H,19,21-22H2,1H3,(H,38,41)(H,39,42)/b37-20-/t31-/m0/s1
• InChIKey: XMNFGIRVMVAVQB-KHDFQYAPSA-N
• XLogP: 6.05
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide (CID 126026394) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide is Cc1c(/C=N\NC(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?

The InChIKey is XMNFGIRVMVAVQB-KHDFQYAPSA-N. The full InChI is InChI=1S/C34H30ClFN4O3/c1-23-30(29-9-5-6-10-32(29)40(23)21-25-11-15-27(36)16-12-25)20-37-39-34(42)31(19-24-7-3-2-4-8-24)38-33(41)22-43-28-17-13-26(35)14-18-28/h2-18,20,31H,19,21-22H2,1H3,(H,38,41)(H,39,42)/b37-20-/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide has a molecular weight of 597.09 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 126026394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).