1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

C28H37ClFN3O3 — CID 165097265

About 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (PubChem CID 165097265) has the molecular formula C28H37ClFN3O3 and a molecular weight of 518.07 g/mol. Its IUPAC name is 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
• PubChem CID: 165097265
• Molecular Formula: C28H37ClFN3O3
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.25
• IUPAC Name: 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
• SMILES: CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(Cl)ccc21)C1CCCCC1
• InChI: InChI=1S/C28H37ClFN3O3/c1-17(31-3)25(35)14-21(19-8-5-4-6-9-19)28(36)33-13-7-10-20(33)15-32-16-22(18(2)34)26-24(32)12-11-23(29)27(26)30/h11-12,16-17,19-21,31H,4-10,13-15H2,1-3H3
• InChIKey: RTDRSAKIPQVNOI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

The IUPAC name of 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (CID 165097265) is 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.

What is the SMILES notation for 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

The canonical SMILES for 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(Cl)ccc21)C1CCCCC1.

What is the InChIKey of 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

The InChIKey is RTDRSAKIPQVNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O3/c1-17(31-3)25(35)14-21(19-8-5-4-6-9-19)28(36)33-13-7-10-20(33)15-32-16-22(18(2)34)26-24(32)12-11-23(29)27(26)30/h11-12,16-17,19-21,31H,4-10,13-15H2,1-3H3.

What are the key properties of 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione has a molecular weight of 518.07 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 165097265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).