(2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C30H26ClN3O3 — CID 100704655

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100704655) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100704655
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C30H26ClN3O3/c1-32-29(36)26(17-20-8-3-2-4-9-20)33(18-21-10-5-13-23(31)16-21)27(35)19-34-25-15-7-12-22-11-6-14-24(28(22)25)30(34)37/h2-16,26H,17-19H2,1H3,(H,32,36)/t26-/m0/s1
• InChIKey: YSQGPYIUKFVKIO-SANMLTNESA-N
• XLogP: 4.84
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100704655) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is YSQGPYIUKFVKIO-SANMLTNESA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-32-29(36)26(17-20-8-3-2-4-9-20)33(18-21-10-5-13-23(31)16-21)27(35)19-34-25-15-7-12-22-11-6-14-24(28(22)25)30(34)37/h2-16,26H,17-19H2,1H3,(H,32,36)/t26-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 512.01 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100704655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).