N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

C25H28FN3O — CID 86934094

IUPACN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H28FN3O/c1-16-22(23-11-18(26)7-10-24(23)27-16)14-25(30)28-19-12-20-8-9-21(13-19)29(20)15-17-5-3-2-4-6-17/h2-7,10-11,19-21,27H,8-9,12-15H2,1H3,(H,28,30)
InChIKeyBIPVFJZNAHEZSX-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.47
Rot. Bonds5

About N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide (PubChem CID 86934094) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
PubChem CID86934094
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H28FN3O/c1-16-22(23-11-18(26)7-10-24(23)27-16)14-25(30)28-19-12-20-8-9-21(13-19)29(20)15-17-5-3-2-4-6-17/h2-7,10-11,19-21,27H,8-9,12-15H2,1H3,(H,28,30)
InChIKeyBIPVFJZNAHEZSX-UHFFFAOYSA-N
XLogP4.47
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide (CID 86934094) is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide is Cc1[nH]c2ccc(F)cc2c1CC(=O)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is BIPVFJZNAHEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-16-22(23-11-18(26)7-10-24(23)27-16)14-25(30)28-19-12-20-8-9-21(13-19)29(20)15-17-5-3-2-4-6-17/h2-7,10-11,19-21,27H,8-9,12-15H2,1H3,(H,28,30).
What are the key properties of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide?
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 405.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 86934094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).