1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

C29H37FN4O — CID 44535943

IUPAC1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
SMILESCC(C)CC(C)NC(=O)C1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C29H37FN4O/c1-19(2)15-20(3)31-28(35)26-17-24-23-16-22(30)9-10-25(23)32-27(24)29(33-26)11-13-34(14-12-29)18-21-7-5-4-6-8-21/h4-10,16,19-20,26,32-33H,11-15,17-18H2,1-3H3,(H,31,35)
InChIKeyWTGIXBQJKVQYBC-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.86
Rot. Bonds6

About 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide

1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (PubChem CID 44535943) has the molecular formula C29H37FN4O and a molecular weight of 476.64 g/mol. Its IUPAC name is 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide.

Molecular Properties

Compound Name1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
PubChem CID44535943
Molecular FormulaC29H37FN4O
Molecular Weight476.64 g/mol
Exact Mass476.30
IUPAC Name1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide
SMILESCC(C)CC(C)NC(=O)C1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C29H37FN4O/c1-19(2)15-20(3)31-28(35)26-17-24-23-16-22(30)9-10-25(23)32-27(24)29(33-26)11-13-34(14-12-29)18-21-7-5-4-6-8-21/h4-10,16,19-20,26,32-33H,11-15,17-18H2,1-3H3,(H,31,35)
InChIKeyWTGIXBQJKVQYBC-UHFFFAOYSA-N
XLogP4.86
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The IUPAC name of 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide (CID 44535943) is 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[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-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The canonical SMILES for 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is CC(C)CC(C)NC(=O)C1Cc2c([nH]c3ccc(F)cc23)C2(CCN(Cc3ccccc3)CC2)N1.
What is the InChIKey of 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
The InChIKey is WTGIXBQJKVQYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O/c1-19(2)15-20(3)31-28(35)26-17-24-23-16-22(30)9-10-25(23)32-27(24)29(33-26)11-13-34(14-12-29)18-21-7-5-4-6-8-21/h4-10,16,19-20,26,32-33H,11-15,17-18H2,1-3H3,(H,31,35).
What are the key properties of 1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide?
1'-benzyl-6-fluoro-N-(4-methylpentan-2-yl)spiro[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 4.86, 6 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-(4-methylpentan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 44535943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).