4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid

C28H28N2O6 — CID 68837288

IUPAC4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid
SMILESCCOC(=O)Oc1c(C)n(Cc2ccccc2)c2cc(-c3cccnc3)c(OCCCC(=O)O)cc12
InChIInChI=1S/C28H28N2O6/c1-3-34-28(33)36-27-19(2)30(18-20-9-5-4-6-10-20)24-15-22(21-11-7-13-29-17-21)25(16-23(24)27)35-14-8-12-26(31)32/h4-7,9-11,13,15-17H,3,8,12,14,18H2,1-2H3,(H,31,32)
InChIKeyMYRJYPJTMLOZJP-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.84
Rot. Bonds10

About 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid

4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid (PubChem CID 68837288) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid
PubChem CID68837288
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid
SMILESCCOC(=O)Oc1c(C)n(Cc2ccccc2)c2cc(-c3cccnc3)c(OCCCC(=O)O)cc12
InChIInChI=1S/C28H28N2O6/c1-3-34-28(33)36-27-19(2)30(18-20-9-5-4-6-10-20)24-15-22(21-11-7-13-29-17-21)25(16-23(24)27)35-14-8-12-26(31)32/h4-7,9-11,13,15-17H,3,8,12,14,18H2,1-2H3,(H,31,32)
InChIKeyMYRJYPJTMLOZJP-UHFFFAOYSA-N
XLogP5.84
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid?
The IUPAC name of 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid (CID 68837288) is 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid.
What is the SMILES notation for 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid?
The canonical SMILES for 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid is CCOC(=O)Oc1c(C)n(Cc2ccccc2)c2cc(-c3cccnc3)c(OCCCC(=O)O)cc12.
What is the InChIKey of 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid?
The InChIKey is MYRJYPJTMLOZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-3-34-28(33)36-27-19(2)30(18-20-9-5-4-6-10-20)24-15-22(21-11-7-13-29-17-21)25(16-23(24)27)35-14-8-12-26(31)32/h4-7,9-11,13,15-17H,3,8,12,14,18H2,1-2H3,(H,31,32).
What are the key properties of 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid?
4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid has a molecular weight of 488.54 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid is sourced from PubChem (CID 68837288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).