ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate

C21H28FN3O3 — CID 59433758

IUPACethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)C1
InChIInChI=1S/C21H28FN3O3/c1-3-28-20(27)24-9-6-17(13-24)23-10-7-21(8-11-23)14-25(15(2)26)19-5-4-16(22)12-18(19)21/h4-5,12,17H,3,6-11,13-14H2,1-2H3
InChIKeyBOTVDIVILXBVAF-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.76
Rot. Bonds2

About ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate

ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate (PubChem CID 59433758) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate
PubChem CID59433758
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nameethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)C1
InChIInChI=1S/C21H28FN3O3/c1-3-28-20(27)24-9-6-17(13-24)23-10-7-21(8-11-23)14-25(15(2)26)19-5-4-16(22)12-18(19)21/h4-5,12,17H,3,6-11,13-14H2,1-2H3
InChIKeyBOTVDIVILXBVAF-UHFFFAOYSA-N
XLogP2.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate (CID 59433758) is ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(F)cc23)C1.
What is the InChIKey of ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate?
The InChIKey is BOTVDIVILXBVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-3-28-20(27)24-9-6-17(13-24)23-10-7-21(8-11-23)14-25(15(2)26)19-5-4-16(22)12-18(19)21/h4-5,12,17H,3,6-11,13-14H2,1-2H3.
What are the key properties of ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate?
ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59433758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).