3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide

C30H34N6O — CID 18409557

About 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide

3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide (PubChem CID 18409557) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide
• PubChem CID: 18409557
• Molecular Formula: C30H34N6O
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.28
• IUPAC Name: 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide
• SMILES: CCCc1nc(-n2cccc2)c(CNC(Cc2c[nH]c3ccccc23)C(=O)NC(C)c2ccccc2)[nH]1
• InChI: InChI=1S/C30H34N6O/c1-3-11-28-34-27(29(35-28)36-16-9-10-17-36)20-32-26(18-23-19-31-25-15-8-7-14-24(23)25)30(37)33-21(2)22-12-5-4-6-13-22/h4-10,12-17,19,21,26,31-32H,3,11,18,20H2,1-2H3,(H,33,37)(H,34,35)
• InChIKey: MYFSWWJVVVYOFX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 90.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide?

The IUPAC name of 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide (CID 18409557) is 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide.

What is the SMILES notation for 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide?

The canonical SMILES for 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide is CCCc1nc(-n2cccc2)c(CNC(Cc2c[nH]c3ccccc23)C(=O)NC(C)c2ccccc2)[nH]1.

What is the InChIKey of 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide?

The InChIKey is MYFSWWJVVVYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-3-11-28-34-27(29(35-28)36-16-9-10-17-36)20-32-26(18-23-19-31-25-15-8-7-14-24(23)25)30(37)33-21(2)22-12-5-4-6-13-22/h4-10,12-17,19,21,26,31-32H,3,11,18,20H2,1-2H3,(H,33,37)(H,34,35).

What are the key properties of 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide?

3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide has a molecular weight of 494.64 g/mol, XLogP of 5.21, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide is sourced from PubChem (CID 18409557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).