2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide

C27H28Cl2FN3O3 — CID 167080159

About 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide

2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 167080159) has the molecular formula C27H28Cl2FN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 167080159
• Molecular Formula: C27H28Cl2FN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc12
• InChI: InChI=1S/C27H28Cl2FN3O3/c1-14(2)22-12-27(17-11-16(30)8-9-20(17)32-26(27)36)13-33(22)25(35)21(10-15-6-7-15)31-24(34)23-18(28)4-3-5-19(23)29/h3-5,8-9,11,14-15,21-22H,6-7,10,12-13H2,1-2H3,(H,31,34)(H,32,36)/t21-,22-,27-/m0/s1
• InChIKey: NJULDGXAXIPSFA-BERHBOFZSA-N
• XLogP: 5.18
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide (CID 167080159) is 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide is CC(C)[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc12.

What is the InChIKey of 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide?

The InChIKey is NJULDGXAXIPSFA-BERHBOFZSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O3/c1-14(2)22-12-27(17-11-16(30)8-9-20(17)32-26(27)36)13-33(22)25(35)21(10-15-6-7-15)31-24(34)23-18(28)4-3-5-19(23)29/h3-5,8-9,11,14-15,21-22H,6-7,10,12-13H2,1-2H3,(H,31,34)(H,32,36)/t21-,22-,27-/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide?

2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 532.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 167080159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).