2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate

C25H36FN3O4 — CID 11547129

IUPAC2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)OCC(C)C)c2ccc(F)cc23)CC1
InChIInChI=1S/C25H36FN3O4/c1-4-32-23(30)28-11-7-20(8-12-28)27-13-9-25(10-14-27)17-29(24(31)33-16-18(2)3)22-6-5-19(26)15-21(22)25/h5-6,15,18,20H,4,7-14,16-17H2,1-3H3
InChIKeyZXAMODULAOSYCS-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.39
Rot. Bonds4

About 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate

2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 11547129) has the molecular formula C25H36FN3O4 and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID11547129
Molecular FormulaC25H36FN3O4
Molecular Weight461.58 g/mol
Exact Mass461.27
IUPAC Name2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)OCC(C)C)c2ccc(F)cc23)CC1
InChIInChI=1S/C25H36FN3O4/c1-4-32-23(30)28-11-7-20(8-12-28)27-13-9-25(10-14-27)17-29(24(31)33-16-18(2)3)22-6-5-19(26)15-21(22)25/h5-6,15,18,20H,4,7-14,16-17H2,1-3H3
InChIKeyZXAMODULAOSYCS-UHFFFAOYSA-N
XLogP4.39
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 11547129) is 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)OCC(C)C)c2ccc(F)cc23)CC1.
What is the InChIKey of 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is ZXAMODULAOSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O4/c1-4-32-23(30)28-11-7-20(8-12-28)27-13-9-25(10-14-27)17-29(24(31)33-16-18(2)3)22-6-5-19(26)15-21(22)25/h5-6,15,18,20H,4,7-14,16-17H2,1-3H3.
What are the key properties of 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 11547129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).