butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate

C22H29N3O2 — CID 142674548

IUPACbutyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C22H29N3O2/c1-3-5-13-27-22(26)25-12-6-7-19(25)10-11-20-15-18-9-8-17(16-23)14-21(18)24(20)4-2/h8-9,14-15,19H,3-7,10-13H2,1-2H3/t19-/m0/s1
InChIKeyCDXOBXGKYLUGQI-IBGZPJMESA-N
MW367.49 g/mol
LogP4.87
Rot. Bonds7

About butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate

butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 142674548) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID142674548
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Namebutyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C22H29N3O2/c1-3-5-13-27-22(26)25-12-6-7-19(25)10-11-20-15-18-9-8-17(16-23)14-21(18)24(20)4-2/h8-9,14-15,19H,3-7,10-13H2,1-2H3/t19-/m0/s1
InChIKeyCDXOBXGKYLUGQI-IBGZPJMESA-N
XLogP4.87
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate (CID 142674548) is butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC.
What is the InChIKey of butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is CDXOBXGKYLUGQI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-5-13-27-22(26)25-12-6-7-19(25)10-11-20-15-18-9-8-17(16-23)14-21(18)24(20)4-2/h8-9,14-15,19H,3-7,10-13H2,1-2H3/t19-/m0/s1.
What are the key properties of butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate?
butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142674548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).