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

C27H29N3O3 — CID 100666468

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

(2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100666468) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100666468
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C27H29N3O3/c1-17(2)28-26(32)19(4)29(15-20-13-11-18(3)12-14-20)24(31)16-30-23-10-6-8-21-7-5-9-22(25(21)23)27(30)33/h5-14,17,19H,15-16H2,1-4H3,(H,28,32)/t19-/m0/s1
• InChIKey: PSANGITYNIOFFV-IBGZPJMESA-N
• XLogP: 4.05
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide (CID 100666468) is (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)C)cc1.

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

The InChIKey is PSANGITYNIOFFV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17(2)28-26(32)19(4)29(15-20-13-11-18(3)12-14-20)24(31)16-30-23-10-6-8-21-7-5-9-22(25(21)23)27(30)33/h5-14,17,19H,15-16H2,1-4H3,(H,28,32)/t19-/m0/s1.

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

(2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 443.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100666468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).