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

C36H44FN3O3 — CID 67650256

IUPAC8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCN(C(C)=O)c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C36H44FN3O3/c1-4-5-23-38(3)34(43)16-12-7-6-8-13-24-39(27(2)41)36-32-25-31(42)21-22-33(32)40(26-28-14-10-9-11-15-28)35(36)29-17-19-30(37)20-18-29/h9-11,14-15,17-22,25,42H,4-8,12-13,16,23-24,26H2,1-3H3
InChIKeyXRIANLFOIWFISG-UHFFFAOYSA-N
MW585.76 g/mol
LogP8.15
Rot. Bonds15

About 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide

8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide (PubChem CID 67650256) has the molecular formula C36H44FN3O3 and a molecular weight of 585.76 g/mol. Its IUPAC name is 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide.

Molecular Properties

Compound Name8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide
PubChem CID67650256
Molecular FormulaC36H44FN3O3
Molecular Weight585.76 g/mol
Exact Mass585.34
IUPAC Name8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCN(C(C)=O)c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C36H44FN3O3/c1-4-5-23-38(3)34(43)16-12-7-6-8-13-24-39(27(2)41)36-32-25-31(42)21-22-33(32)40(26-28-14-10-9-11-15-28)35(36)29-17-19-30(37)20-18-29/h9-11,14-15,17-22,25,42H,4-8,12-13,16,23-24,26H2,1-3H3
InChIKeyXRIANLFOIWFISG-UHFFFAOYSA-N
XLogP8.15
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 58.15
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 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide?
The IUPAC name of 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide (CID 67650256) is 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide.
What is the SMILES notation for 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide?
The canonical SMILES for 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide is CCCCN(C)C(=O)CCCCCCCN(C(C)=O)c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccc(O)cc12.
What is the InChIKey of 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide?
The InChIKey is XRIANLFOIWFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O3/c1-4-5-23-38(3)34(43)16-12-7-6-8-13-24-39(27(2)41)36-32-25-31(42)21-22-33(32)40(26-28-14-10-9-11-15-28)35(36)29-17-19-30(37)20-18-29/h9-11,14-15,17-22,25,42H,4-8,12-13,16,23-24,26H2,1-3H3.
What are the key properties of 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide?
8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide has a molecular weight of 585.76 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[acetyl-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]amino]-N-butyl-N-methyloctanamide is sourced from PubChem (CID 67650256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).