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

C27H29N3O4 — CID 132675762

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

2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132675762) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132675762
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)C(C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C27H29N3O4/c1-17(2)28-26(32)18(3)29(15-19-11-13-21(34-4)14-12-19)24(31)16-30-23-10-6-8-20-7-5-9-22(25(20)23)27(30)33/h5-14,17-18H,15-16H2,1-4H3,(H,28,32)
• InChIKey: RUODEWUZXGALNC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide (CID 132675762) is 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)C(C)C(=O)NC(C)C)cc1.

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

The InChIKey is RUODEWUZXGALNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17(2)28-26(32)18(3)29(15-19-11-13-21(34-4)14-12-19)24(31)16-30-23-10-6-8-20-7-5-9-22(25(20)23)27(30)33/h5-14,17-18H,15-16H2,1-4H3,(H,28,32).

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

2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 459.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132675762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).