propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H34FN3O3 — CID 11711934

IUPACpropan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OC(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H34FN3O3/c1-16(2)32-24(31)29-19-5-6-20(29)14-21(13-19)27-10-8-25(9-11-27)15-28(17(3)30)23-7-4-18(26)12-22(23)25/h4,7,12,16,19-21H,5-6,8-11,13-15H2,1-3H3
InChIKeyIVFKPRCQEOQADU-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.07
Rot. Bonds2

About propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11711934) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11711934
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Namepropan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OC(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H34FN3O3/c1-16(2)32-24(31)29-19-5-6-20(29)14-21(13-19)27-10-8-25(9-11-27)15-28(17(3)30)23-7-4-18(26)12-22(23)25/h4,7,12,16,19-21H,5-6,8-11,13-15H2,1-3H3
InChIKeyIVFKPRCQEOQADU-UHFFFAOYSA-N
XLogP4.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11711934) is propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OC(C)C)CC2)c2cc(F)ccc21.
What is the InChIKey of propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IVFKPRCQEOQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-16(2)32-24(31)29-19-5-6-20(29)14-21(13-19)27-10-8-25(9-11-27)15-28(17(3)30)23-7-4-18(26)12-22(23)25/h4,7,12,16,19-21H,5-6,8-11,13-15H2,1-3H3.
What are the key properties of propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11711934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).