8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid

C28H32N2O6 — CID 142660583

IUPAC8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid
SMILESCC(=O)Oc1ccc2c(c1)c(N(CCCCCCCC(=O)O)C(C)=O)c(C)n2C(=O)c1ccccc1
InChIInChI=1S/C28H32N2O6/c1-19-27(29(20(2)31)17-11-6-4-5-10-14-26(33)34)24-18-23(36-21(3)32)15-16-25(24)30(19)28(35)22-12-8-7-9-13-22/h7-9,12-13,15-16,18H,4-6,10-11,14,17H2,1-3H3,(H,33,34)
InChIKeyZZTPICKIZCPKSF-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.34
Rot. Bonds11

About 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid

8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid (PubChem CID 142660583) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid.

Molecular Properties

Compound Name8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid
PubChem CID142660583
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid
SMILESCC(=O)Oc1ccc2c(c1)c(N(CCCCCCCC(=O)O)C(C)=O)c(C)n2C(=O)c1ccccc1
InChIInChI=1S/C28H32N2O6/c1-19-27(29(20(2)31)17-11-6-4-5-10-14-26(33)34)24-18-23(36-21(3)32)15-16-25(24)30(19)28(35)22-12-8-7-9-13-22/h7-9,12-13,15-16,18H,4-6,10-11,14,17H2,1-3H3,(H,33,34)
InChIKeyZZTPICKIZCPKSF-UHFFFAOYSA-N
XLogP5.34
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid?
The IUPAC name of 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid (CID 142660583) is 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid.
What is the SMILES notation for 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid?
The canonical SMILES for 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid is CC(=O)Oc1ccc2c(c1)c(N(CCCCCCCC(=O)O)C(C)=O)c(C)n2C(=O)c1ccccc1.
What is the InChIKey of 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid?
The InChIKey is ZZTPICKIZCPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-19-27(29(20(2)31)17-11-6-4-5-10-14-26(33)34)24-18-23(36-21(3)32)15-16-25(24)30(19)28(35)22-12-8-7-9-13-22/h7-9,12-13,15-16,18H,4-6,10-11,14,17H2,1-3H3,(H,33,34).
What are the key properties of 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid?
8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid has a molecular weight of 492.57 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[acetyl-(5-acetyloxy-1-benzoyl-2-methylindol-3-yl)amino]octanoic acid is sourced from PubChem (CID 142660583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).