N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

C27H28FN3O3 — CID 133145677

About N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 133145677) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• PubChem CID: 133145677
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C27H28FN3O3/c1-17(25(33)29-27(2,3)4)30(15-19-9-5-6-13-21(19)28)23(32)16-31-22-14-8-11-18-10-7-12-20(24(18)22)26(31)34/h5-14,17H,15-16H2,1-4H3,(H,29,33)
• InChIKey: IXTARXULNOSRLA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• 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 N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 133145677) is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

What is the SMILES notation for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The canonical SMILES for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

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

What are the key properties of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 461.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 133145677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).