1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C30H28ClFN4O4 — CID 123358984

About 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 123358984) has the molecular formula C30H28ClFN4O4 and a molecular weight of 563.03 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123358984
• Molecular Formula: C30H28ClFN4O4
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.18
• IUPAC Name: 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CCCC2C(=O)NCc2cccc(Cl)c2F)c2ccc(OCc3ccccn3)cc12
• InChI: InChI=1S/C30H28ClFN4O4/c1-19(37)24-16-35(26-11-10-22(14-23(24)26)40-18-21-7-2-3-12-33-21)17-28(38)36-13-5-9-27(36)30(39)34-15-20-6-4-8-25(31)29(20)32/h2-4,6-8,10-12,14,16,27H,5,9,13,15,17-18H2,1H3,(H,34,39)
• InChIKey: RQJQAZQFMAOMTP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 123358984) is 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCCC2C(=O)NCc2cccc(Cl)c2F)c2ccc(OCc3ccccn3)cc12.

What is the InChIKey of 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is RQJQAZQFMAOMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O4/c1-19(37)24-16-35(26-11-10-22(14-23(24)26)40-18-21-7-2-3-12-33-21)17-28(38)36-13-5-9-27(36)30(39)34-15-20-6-4-8-25(31)29(20)32/h2-4,6-8,10-12,14,16,27H,5,9,13,15,17-18H2,1H3,(H,34,39).

What are the key properties of 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?

1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 563.03 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123358984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).