tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate

C30H35N3O5 — CID 57010292

About tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 57010292) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 57010292
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)Cn1c(CCc2ccc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2)cc2ccc(C#N)cc21
• InChI: InChI=1S/C30H35N3O5/c1-5-36-28(34)20-33-24(17-23-10-6-22(18-31)16-27(23)33)11-7-21-8-12-25(13-9-21)37-26-14-15-32(19-26)29(35)38-30(2,3)4/h6,8-10,12-13,16-17,26H,5,7,11,14-15,19-20H2,1-4H3/t26-/m0/s1
• InChIKey: QWOVCPAWVPKKRN-SANMLTNESA-N
• XLogP: 5.25
• TPSA: 93.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate (CID 57010292) is tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate is CCOC(=O)Cn1c(CCc2ccc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2)cc2ccc(C#N)cc21.

What is the InChIKey of tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is QWOVCPAWVPKKRN-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N3O5/c1-5-36-28(34)20-33-24(17-23-10-6-22(18-31)16-27(23)33)11-7-21-8-12-25(13-9-21)37-26-14-15-32(19-26)29(35)38-30(2,3)4/h6,8-10,12-13,16-17,26H,5,7,11,14-15,19-20H2,1-4H3/t26-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57010292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).