1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone

C25H28FN3O2 — CID 126474048

IUPAC1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone
SMILESCOc1cccc2c3c([nH]c12)C1(CCN(Cc2ccc(F)cc2)CC1)N(C(C)=O)CC3
InChIInChI=1S/C25H28FN3O2/c1-17(30)29-13-10-21-20-4-3-5-22(31-2)23(20)27-24(21)25(29)11-14-28(15-12-25)16-18-6-8-19(26)9-7-18/h3-9,27H,10-16H2,1-2H3
InChIKeyYQAFXNUHBPNSON-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.21
Rot. Bonds3

About 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone

1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone (PubChem CID 126474048) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone
PubChem CID126474048
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone
SMILESCOc1cccc2c3c([nH]c12)C1(CCN(Cc2ccc(F)cc2)CC1)N(C(C)=O)CC3
InChIInChI=1S/C25H28FN3O2/c1-17(30)29-13-10-21-20-4-3-5-22(31-2)23(20)27-24(21)25(29)11-14-28(15-12-25)16-18-6-8-19(26)9-7-18/h3-9,27H,10-16H2,1-2H3
InChIKeyYQAFXNUHBPNSON-UHFFFAOYSA-N
XLogP4.21
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone (CID 126474048) is 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone is COc1cccc2c3c([nH]c12)C1(CCN(Cc2ccc(F)cc2)CC1)N(C(C)=O)CC3.
What is the InChIKey of 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone?
The InChIKey is YQAFXNUHBPNSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17(30)29-13-10-21-20-4-3-5-22(31-2)23(20)27-24(21)25(29)11-14-28(15-12-25)16-18-6-8-19(26)9-7-18/h3-9,27H,10-16H2,1-2H3.
What are the key properties of 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone?
1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(4-fluorophenyl)methyl]-8-methoxyspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 126474048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).