(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide

C28H31N3O3 — CID 100553598

About (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide

(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide (PubChem CID 100553598) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100553598
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C28H31N3O3/c1-4-15-29-27(33)23(5-2)30(17-20-10-6-9-19(3)16-20)25(32)18-31-24-14-8-12-21-11-7-13-22(26(21)24)28(31)34/h6-14,16,23H,4-5,15,17-18H2,1-3H3,(H,29,33)/t23-/m1/s1
• InChIKey: RHHUQQMNVGCJSF-HSZRJFAPSA-N
• XLogP: 4.44
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• 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 (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide (CID 100553598) is (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?

The InChIKey is RHHUQQMNVGCJSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-15-29-27(33)23(5-2)30(17-20-10-6-9-19(3)16-20)25(32)18-31-24-14-8-12-21-11-7-13-22(26(21)24)28(31)34/h6-14,16,23H,4-5,15,17-18H2,1-3H3,(H,29,33)/t23-/m1/s1.

What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide?

(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide has a molecular weight of 457.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100553598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).