2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide

C27H28FN3O3 — CID 132676151

About 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide

2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132676151) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132676151
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C27H28FN3O3/c1-4-22(26(33)29-17(2)3)30(15-18-11-13-20(28)14-12-18)24(32)16-31-23-10-6-8-19-7-5-9-21(25(19)23)27(31)34/h5-14,17,22H,4,15-16H2,1-3H3,(H,29,33)
• InChIKey: IBIDPJVAAFDFBS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide (CID 132676151) is 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is IBIDPJVAAFDFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-4-22(26(33)29-17(2)3)30(15-18-11-13-20(28)14-12-18)24(32)16-31-23-10-6-8-19-7-5-9-21(25(19)23)27(31)34/h5-14,17,22H,4,15-16H2,1-3H3,(H,29,33).

What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide?

2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 461.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132676151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).