2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide

C36H44FN3O3 — CID 67563864

IUPAC2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide
SMILESCCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C36H44FN3O3/c1-5-7-9-13-22-36(38-26(3)41,35(43)39(4)23-8-6-2)33-31-24-30(42)20-21-32(31)40(25-27-14-11-10-12-15-27)34(33)28-16-18-29(37)19-17-28/h10-12,14-21,24,42H,5-9,13,22-23,25H2,1-4H3,(H,38,41)
InChIKeyGPWWTOHFQNBVPE-UHFFFAOYSA-N
MW585.76 g/mol
LogP7.76
Rot. Bonds14

About 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide

2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide (PubChem CID 67563864) has the molecular formula C36H44FN3O3 and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide.

Molecular Properties

Compound Name2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide
PubChem CID67563864
Molecular FormulaC36H44FN3O3
Molecular Weight585.76 g/mol
Exact Mass585.34
IUPAC Name2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide
SMILESCCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C36H44FN3O3/c1-5-7-9-13-22-36(38-26(3)41,35(43)39(4)23-8-6-2)33-31-24-30(42)20-21-32(31)40(25-27-14-11-10-12-15-27)34(33)28-16-18-29(37)19-17-28/h10-12,14-21,24,42H,5-9,13,22-23,25H2,1-4H3,(H,38,41)
InChIKeyGPWWTOHFQNBVPE-UHFFFAOYSA-N
XLogP7.76
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 57.76
H-Bond Donors ≤ 52
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-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide?
The IUPAC name of 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide (CID 67563864) is 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide.
What is the SMILES notation for 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide?
The canonical SMILES for 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide is CCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccc(O)cc12.
What is the InChIKey of 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide?
The InChIKey is GPWWTOHFQNBVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O3/c1-5-7-9-13-22-36(38-26(3)41,35(43)39(4)23-8-6-2)33-31-24-30(42)20-21-32(31)40(25-27-14-11-10-12-15-27)34(33)28-16-18-29(37)19-17-28/h10-12,14-21,24,42H,5-9,13,22-23,25H2,1-4H3,(H,38,41).
What are the key properties of 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide?
2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide has a molecular weight of 585.76 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide is sourced from PubChem (CID 67563864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).