ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C28H34FN3O4 — CID 11518875

IUPACethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)c2ccc(OC)cc2)c2ccc(F)cc23)CC1
InChIInChI=1S/C28H34FN3O4/c1-3-36-27(34)31-14-10-22(11-15-31)30-16-12-28(13-17-30)19-32(25-9-6-21(29)18-24(25)28)26(33)20-4-7-23(35-2)8-5-20/h4-9,18,22H,3,10-17,19H2,1-2H3
InChIKeyWGCNHQBBAFWJIT-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.45
Rot. Bonds4

About ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 11518875) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID11518875
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Nameethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)c2ccc(OC)cc2)c2ccc(F)cc23)CC1
InChIInChI=1S/C28H34FN3O4/c1-3-36-27(34)31-14-10-22(11-15-31)30-16-12-28(13-17-30)19-32(25-9-6-21(29)18-24(25)28)26(33)20-4-7-23(35-2)8-5-20/h4-9,18,22H,3,10-17,19H2,1-2H3
InChIKeyWGCNHQBBAFWJIT-UHFFFAOYSA-N
XLogP4.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 11518875) is ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)c2ccc(OC)cc2)c2ccc(F)cc23)CC1.
What is the InChIKey of ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is WGCNHQBBAFWJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-3-36-27(34)31-14-10-22(11-15-31)30-16-12-28(13-17-30)19-32(25-9-6-21(29)18-24(25)28)26(33)20-4-7-23(35-2)8-5-20/h4-9,18,22H,3,10-17,19H2,1-2H3.
What are the key properties of ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).