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

C30H33N5O4 — CID 163373064

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

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 163373064) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 163373064
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N(C)[C@@H](CCC(C)C)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
• InChI: InChI=1S/C30H33N5O4/c1-18(2)12-13-25(34(3)27(36)24-14-20-22(32-24)10-7-11-26(20)39-4)28(37)35-17-30(15-19(35)16-31)21-8-5-6-9-23(21)33-29(30)38/h5-11,14,18-19,25,32H,12-13,15,17H2,1-4H3,(H,33,38)/t19-,25-,30-/m0/s1
• InChIKey: ZEZVGJSKBHISBT-VSBMSIFKSA-N
• XLogP: 4.07
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (CID 163373064) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N(C)[C@@H](CCC(C)C)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12.

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

The InChIKey is ZEZVGJSKBHISBT-VSBMSIFKSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-18(2)12-13-25(34(3)27(36)24-14-20-22(32-24)10-7-11-26(20)39-4)28(37)35-17-30(15-19(35)16-31)21-8-5-6-9-23(21)33-29(30)38/h5-11,14,18-19,25,32H,12-13,15,17H2,1-4H3,(H,33,38)/t19-,25-,30-/m0/s1.

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

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163373064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).