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

C30H32ClN3O3 — CID 100552601

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100552601) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100552601
• Molecular Formula: C30H32ClN3O3
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C30H32ClN3O3/c1-2-25(29(36)32-22-13-4-3-5-14-22)33(18-21-10-6-7-16-24(21)31)27(35)19-34-26-17-9-12-20-11-8-15-23(28(20)26)30(34)37/h6-12,15-17,22,25H,2-5,13-14,18-19H2,1H3,(H,32,36)/t25-/m0/s1
• InChIKey: GKENOUVDHGYGSS-VWLOTQADSA-N
• XLogP: 5.71
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide (CID 100552601) is (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide.

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

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23.

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

The InChIKey is GKENOUVDHGYGSS-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-2-25(29(36)32-22-13-4-3-5-14-22)33(18-21-10-6-7-16-24(21)31)27(35)19-34-26-17-9-12-20-11-8-15-23(28(20)26)30(34)37/h6-12,15-17,22,25H,2-5,13-14,18-19H2,1H3,(H,32,36)/t25-/m0/s1.

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 518.06 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100552601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).