1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

C29H37FN4O — CID 44535942

IUPAC1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
SMILESCCCCCCNC(=O)C1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C29H37FN4O/c1-2-3-4-8-15-31-28(35)26-19-24-23-18-22(30)11-12-25(23)32-27(24)29(33-26)13-16-34(17-14-29)20-21-9-6-5-7-10-21/h5-7,9-12,18,26,32-33H,2-4,8,13-17,19-20H2,1H3,(H,31,35)
InChIKeyYKSIZDKRNXLLNN-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.01
Rot. Bonds8

About 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (PubChem CID 44535942) has the molecular formula C29H37FN4O and a molecular weight of 476.64 g/mol. Its IUPAC name is 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.

Molecular Properties

Compound Name1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
PubChem CID44535942
Molecular FormulaC29H37FN4O
Molecular Weight476.64 g/mol
Exact Mass476.30
IUPAC Name1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
SMILESCCCCCCNC(=O)C1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C29H37FN4O/c1-2-3-4-8-15-31-28(35)26-19-24-23-18-22(30)11-12-25(23)32-27(24)29(33-26)13-16-34(17-14-29)20-21-9-6-5-7-10-21/h5-7,9-12,18,26,32-33H,2-4,8,13-17,19-20H2,1H3,(H,31,35)
InChIKeyYKSIZDKRNXLLNN-UHFFFAOYSA-N
XLogP5.01
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The IUPAC name of 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (CID 44535942) is 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.
What is the SMILES notation for 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The canonical SMILES for 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is CCCCCCNC(=O)C1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1.
What is the InChIKey of 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The InChIKey is YKSIZDKRNXLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O/c1-2-3-4-8-15-31-28(35)26-19-24-23-18-22(30)11-12-25(23)32-27(24)29(33-26)13-16-34(17-14-29)20-21-9-6-5-7-10-21/h5-7,9-12,18,26,32-33H,2-4,8,13-17,19-20H2,1H3,(H,31,35).
What are the key properties of 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-6-fluoro-N-hexylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 44535942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).