2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide

C27H29ClN4O3 — CID 165096804

About 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide

2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide (PubChem CID 165096804) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide
• PubChem CID: 165096804
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide
• SMILES: [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc(C)ccc1Cl)C(=O)Nc1ccccc12
• InChI: InChI=1S/C27H29ClN4O3/c1-16(2)12-22(31(5)24(33)18-13-17(3)10-11-20(18)28)25(34)32-15-27(14-23(32)29-4)19-8-6-7-9-21(19)30-26(27)35/h6-11,13,16,22-23H,12,14-15H2,1-3,5H3,(H,30,35)/t22-,23-,27-/m0/s1
• InChIKey: XQOOIJLBMQTUCI-WCYRKSIYSA-N
• XLogP: 4.50
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide?

The IUPAC name of 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide (CID 165096804) is 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide.

What is the SMILES notation for 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide?

The canonical SMILES for 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc(C)ccc1Cl)C(=O)Nc1ccccc12.

What is the InChIKey of 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide?

The InChIKey is XQOOIJLBMQTUCI-WCYRKSIYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-16(2)12-22(31(5)24(33)18-13-17(3)10-11-20(18)28)25(34)32-15-27(14-23(32)29-4)19-8-6-7-9-21(19)30-26(27)35/h6-11,13,16,22-23H,12,14-15H2,1-3,5H3,(H,30,35)/t22-,23-,27-/m0/s1.

What are the key properties of 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide?

2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide has a molecular weight of 493.01 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide is sourced from PubChem (CID 165096804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).