(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C32H29Cl2N3O3 — CID 100537197

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100537197) has the molecular formula C32H29Cl2N3O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100537197
• Molecular Formula: C32H29Cl2N3O3
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.16
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C32H29Cl2N3O3/c1-20(2)35-31(39)28(17-21-8-4-3-5-9-21)36(18-22-14-15-25(33)26(34)16-22)29(38)19-37-27-13-7-11-23-10-6-12-24(30(23)27)32(37)40/h3-16,20,28H,17-19H2,1-2H3,(H,35,39)/t28-/m0/s1
• InChIKey: AYHMAMAMDGWRNO-NDEPHWFRSA-N
• XLogP: 6.27
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100537197) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is AYHMAMAMDGWRNO-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29Cl2N3O3/c1-20(2)35-31(39)28(17-21-8-4-3-5-9-21)36(18-22-14-15-25(33)26(34)16-22)29(38)19-37-27-13-7-11-23-10-6-12-24(30(23)27)32(37)40/h3-16,20,28H,17-19H2,1-2H3,(H,35,39)/t28-/m0/s1.

What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 574.51 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100537197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).