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

C27H29ClN4O4 — CID 165414281

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

2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide (PubChem CID 165414281) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide
• PubChem CID: 165414281
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide
• SMILES: COc1ccc(Cl)c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N2C[C@]3(CC2C#N)C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C27H29ClN4O4/c1-16(2)11-23(31(3)24(33)19-12-18(36-4)9-10-21(19)28)25(34)32-15-27(13-17(32)14-29)20-7-5-6-8-22(20)30-26(27)35/h5-10,12,16-17,23H,11,13,15H2,1-4H3,(H,30,35)/t17?,23-,27-/m0/s1
• InChIKey: YHINZPSRCFTQHC-SONKQBNFSA-N
• XLogP: 3.85
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide (CID 165414281) is 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide.

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

The canonical SMILES for 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide is COc1ccc(Cl)c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N2C[C@]3(CC2C#N)C(=O)Nc2ccccc23)c1.

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

The InChIKey is YHINZPSRCFTQHC-SONKQBNFSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-16(2)11-23(31(3)24(33)19-12-18(36-4)9-10-21(19)28)25(34)32-15-27(13-17(32)14-29)20-7-5-6-8-22(20)30-26(27)35/h5-10,12,16-17,23H,11,13,15H2,1-4H3,(H,30,35)/t17?,23-,27-/m0/s1.

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

2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide has a molecular weight of 509.01 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 165414281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).