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

C28H31N3O3 — CID 132718953

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

N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 132718953) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• PubChem CID: 132718953
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• SMILES: Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)C(C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H31N3O3/c1-18-10-6-7-11-21(18)16-30(19(2)26(33)29-28(3,4)5)24(32)17-31-23-15-9-13-20-12-8-14-22(25(20)23)27(31)34/h6-15,19H,16-17H2,1-5H3,(H,29,33)
• InChIKey: COUPOAVMLNRMIH-UHFFFAOYSA-N
• XLogP: 4.44
• 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	457.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 132718953) is N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

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

The canonical SMILES for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)C(C)C(=O)NC(C)(C)C.

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

The InChIKey is COUPOAVMLNRMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-18-10-6-7-11-21(18)16-30(19(2)26(33)29-28(3,4)5)24(32)17-31-23-15-9-13-20-12-8-14-22(25(20)23)27(31)34/h6-15,19H,16-17H2,1-5H3,(H,29,33).

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

N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 457.57 g/mol, XLogP of 4.44, 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-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 132718953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).