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

C31H33N5O4 — CID 163373003

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

N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 163373003) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 163373003
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@H](CC3CCCCC3)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
• InChI: InChI=1S/C31H33N5O4/c1-40-27-13-7-12-23-21(27)15-25(33-23)28(37)34-26(14-19-8-3-2-4-9-19)29(38)36-18-31(16-20(36)17-32)22-10-5-6-11-24(22)35-30(31)39/h5-7,10-13,15,19-20,26,33H,2-4,8-9,14,16,18H2,1H3,(H,34,37)(H,35,39)/t20-,26+,31-/m0/s1
• InChIKey: RCFGNCPIHMGBGF-VCTGMTIGSA-N
• XLogP: 4.26
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 163373003) is N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@H](CC3CCCCC3)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12.

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

The InChIKey is RCFGNCPIHMGBGF-VCTGMTIGSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-40-27-13-7-12-23-21(27)15-25(33-23)28(37)34-26(14-19-8-3-2-4-9-19)29(38)36-18-31(16-20(36)17-32)22-10-5-6-11-24(22)35-30(31)39/h5-7,10-13,15,19-20,26,33H,2-4,8-9,14,16,18H2,1H3,(H,34,37)(H,35,39)/t20-,26+,31-/m0/s1.

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

N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 163373003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).