2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide

C28H34FN3O3 — CID 67561565

IUPAC2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1cn(C(=O)c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C28H34FN3O3/c1-5-8-12-17-28(30-20(4)33,27(35)31(6-2)7-3)24-19-32(25-16-15-22(29)18-23(24)25)26(34)21-13-10-9-11-14-21/h9-11,13-16,18-19H,5-8,12,17H2,1-4H3,(H,30,33)
InChIKeyGHXBNNYLCNHUCN-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.25
Rot. Bonds10

About 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide

2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide (PubChem CID 67561565) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide.

Molecular Properties

Compound Name2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide
PubChem CID67561565
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1cn(C(=O)c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C28H34FN3O3/c1-5-8-12-17-28(30-20(4)33,27(35)31(6-2)7-3)24-19-32(25-16-15-22(29)18-23(24)25)26(34)21-13-10-9-11-14-21/h9-11,13-16,18-19H,5-8,12,17H2,1-4H3,(H,30,33)
InChIKeyGHXBNNYLCNHUCN-UHFFFAOYSA-N
XLogP5.25
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide?
The IUPAC name of 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide (CID 67561565) is 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide.
What is the SMILES notation for 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide?
The canonical SMILES for 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide is CCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1cn(C(=O)c2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide?
The InChIKey is GHXBNNYLCNHUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-5-8-12-17-28(30-20(4)33,27(35)31(6-2)7-3)24-19-32(25-16-15-22(29)18-23(24)25)26(34)21-13-10-9-11-14-21/h9-11,13-16,18-19H,5-8,12,17H2,1-4H3,(H,30,33).
What are the key properties of 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide?
2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide has a molecular weight of 479.60 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(1-benzoyl-5-fluoroindol-3-yl)-N,N-diethylheptanamide is sourced from PubChem (CID 67561565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).