1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C33H37N3O — CID 145150387

About 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 145150387) has the molecular formula C33H37N3O and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 145150387
• Molecular Formula: C33H37N3O
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CCc1cccc2cc(-c3ccc(-c4cnc(C5CCCN5C(=O)CC(C)C)[nH]4)c4c3CCC4)ccc12
• InChI: InChI=1S/C33H37N3O/c1-4-22-8-5-9-23-19-24(13-14-25(22)23)26-15-16-29(28-11-6-10-27(26)28)30-20-34-33(35-30)31-12-7-17-36(31)32(37)18-21(2)3/h5,8-9,13-16,19-21,31H,4,6-7,10-12,17-18H2,1-3H3,(H,34,35)
• InChIKey: DIQQKDAKGULBPR-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 145150387) is 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CCc1cccc2cc(-c3ccc(-c4cnc(C5CCCN5C(=O)CC(C)C)[nH]4)c4c3CCC4)ccc12.

What is the InChIKey of 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is DIQQKDAKGULBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O/c1-4-22-8-5-9-23-19-24(13-14-25(22)23)26-15-16-29(28-11-6-10-27(26)28)30-20-34-33(35-30)31-12-7-17-36(31)32(37)18-21(2)3/h5,8-9,13-16,19-21,31H,4,6-7,10-12,17-18H2,1-3H3,(H,34,35).

What are the key properties of 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 491.68 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 145150387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).