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

C31H34N4O5 — CID 165414265

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

(4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 165414265) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 165414265
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: COc1cccc2c1C=C(COC(=O)N(C)[C@@H](CC(C)C)C(=O)N1C[C@]3(CC1C#N)C(=O)Nc1ccccc13)C2
• InChI: InChI=1S/C31H34N4O5/c1-19(2)12-26(34(3)30(38)40-17-20-13-21-8-7-11-27(39-4)23(21)14-20)28(36)35-18-31(15-22(35)16-32)24-9-5-6-10-25(24)33-29(31)37/h5-11,14,19,22,26H,12-13,15,17-18H2,1-4H3,(H,33,37)/t22?,26-,31-/m0/s1
• InChIKey: QRBFWGLNPHHQIA-WRQXFKSKSA-N
• XLogP: 4.13
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 165414265) is (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

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

The canonical SMILES for (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is COc1cccc2c1C=C(COC(=O)N(C)[C@@H](CC(C)C)C(=O)N1C[C@]3(CC1C#N)C(=O)Nc1ccccc13)C2.

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

The InChIKey is QRBFWGLNPHHQIA-WRQXFKSKSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-19(2)12-26(34(3)30(38)40-17-20-13-21-8-7-11-27(39-4)23(21)14-20)28(36)35-18-31(15-22(35)16-32)24-9-5-6-10-25(24)33-29(31)37/h5-11,14,19,22,26H,12-13,15,17-18H2,1-4H3,(H,33,37)/t22?,26-,31-/m0/s1.

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

(4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 542.64 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 165414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).