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

C26H38FN3O4 — CID 11518524

IUPAC2,2-dimethylpropyl 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)C)c2ccc(F)cc23)CC1
InChIInChI=1S/C26H38FN3O4/c1-5-33-23(31)29-12-8-20(9-13-29)28-14-10-26(11-15-28)17-30(24(32)34-18-25(2,3)4)22-7-6-19(27)16-21(22)26/h6-7,16,20H,5,8-15,17-18H2,1-4H3
InChIKeyGPJYFHRHIDHAON-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.78
Rot. Bonds3

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

2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 11518524) has the molecular formula C26H38FN3O4 and a molecular weight of 475.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID11518524
Molecular FormulaC26H38FN3O4
Molecular Weight475.61 g/mol
Exact Mass475.28
IUPAC Name2,2-dimethylpropyl 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)C)c2ccc(F)cc23)CC1
InChIInChI=1S/C26H38FN3O4/c1-5-33-23(31)29-12-8-20(9-13-29)28-14-10-26(11-15-28)17-30(24(32)34-18-25(2,3)4)22-7-6-19(27)16-21(22)26/h6-7,16,20H,5,8-15,17-18H2,1-4H3
InChIKeyGPJYFHRHIDHAON-UHFFFAOYSA-N
XLogP4.78
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 11518524) is 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 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)C)c2ccc(F)cc23)CC1.
What is the InChIKey of 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is GPJYFHRHIDHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O4/c1-5-33-23(31)29-12-8-20(9-13-29)28-14-10-26(11-15-28)17-30(24(32)34-18-25(2,3)4)22-7-6-19(27)16-21(22)26/h6-7,16,20H,5,8-15,17-18H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 11518524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).