3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide

C23H24ClFN2O2 — CID 67768351

IUPAC3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide
SMILESCN(C)C(=O)n1cc(CC(=O)CCCCCl)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C23H24ClFN2O2/c1-26(2)23(29)27-15-18(13-20(28)5-3-4-12-24)21-11-8-17(14-22(21)27)16-6-9-19(25)10-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyGRVMRGWRLHGKET-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.50
Rot. Bonds7

About 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide

3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide (PubChem CID 67768351) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide.

Molecular Properties

Compound Name3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide
PubChem CID67768351
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide
SMILESCN(C)C(=O)n1cc(CC(=O)CCCCCl)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C23H24ClFN2O2/c1-26(2)23(29)27-15-18(13-20(28)5-3-4-12-24)21-11-8-17(14-22(21)27)16-6-9-19(25)10-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyGRVMRGWRLHGKET-UHFFFAOYSA-N
XLogP5.50
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?
The IUPAC name of 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide (CID 67768351) is 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide.
What is the SMILES notation for 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?
The canonical SMILES for 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide is CN(C)C(=O)n1cc(CC(=O)CCCCCl)c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?
The InChIKey is GRVMRGWRLHGKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-26(2)23(29)27-15-18(13-20(28)5-3-4-12-24)21-11-8-17(14-22(21)27)16-6-9-19(25)10-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3.
What are the key properties of 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?
3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxohexyl)-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide is sourced from PubChem (CID 67768351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).