[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

C25H24ClF2N3O5 — CID 130301737

About [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (PubChem CID 130301737) has the molecular formula C25H24ClF2N3O5 and a molecular weight of 519.93 g/mol. Its IUPAC name is [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
• PubChem CID: 130301737
• Molecular Formula: C25H24ClF2N3O5
• Molecular Weight: 519.93 g/mol
• Exact Mass: 519.14
• IUPAC Name: [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
• SMILES: C[C@@]1(F)C[C@H](OC(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(=O)CO)c3ccccc32)C1
• InChI: InChI=1S/C25H24ClF2N3O5/c1-25(28)9-22(36-24(35)29-10-15-5-4-7-18(26)23(15)27)31(14-25)21(34)12-30-11-17(20(33)13-32)16-6-2-3-8-19(16)30/h2-8,11,22,32H,9-10,12-14H2,1H3,(H,29,35)/t22-,25+/m0/s1
• InChIKey: HNLSLIIPQJZPAZ-WIOPSUGQSA-N
• XLogP: 3.82
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.93
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?

The IUPAC name of [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (CID 130301737) is [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?

The canonical SMILES for [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is C[C@@]1(F)C[C@H](OC(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(=O)CO)c3ccccc32)C1.

What is the InChIKey of [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?

The InChIKey is HNLSLIIPQJZPAZ-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H24ClF2N3O5/c1-25(28)9-22(36-24(35)29-10-15-5-4-7-18(26)23(15)27)31(14-25)21(34)12-30-11-17(20(33)13-32)16-6-2-3-8-19(16)30/h2-8,11,22,32H,9-10,12-14H2,1H3,(H,29,35)/t22-,25+/m0/s1.

What are the key properties of [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?

[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate has a molecular weight of 519.93 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 130301737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).