4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid

C25H32ClNO6 — CID 155782142

IUPAC4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(C(=O)CC(C)CCCC(C)C)c2ccc(Cl)cc2n1C(=O)CCC(=O)O
InChIInChI=1S/C25H32ClNO6/c1-5-33-25(32)24-23(20(28)13-16(4)8-6-7-15(2)3)18-10-9-17(26)14-19(18)27(24)21(29)11-12-22(30)31/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,30,31)
InChIKeyXIUQGFMCDIHRHL-UHFFFAOYSA-N
MW477.99 g/mol
LogP6.01
Rot. Bonds12

About 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid

4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid (PubChem CID 155782142) has the molecular formula C25H32ClNO6 and a molecular weight of 477.99 g/mol. Its IUPAC name is 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid
PubChem CID155782142
Molecular FormulaC25H32ClNO6
Molecular Weight477.99 g/mol
Exact Mass477.19
IUPAC Name4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(C(=O)CC(C)CCCC(C)C)c2ccc(Cl)cc2n1C(=O)CCC(=O)O
InChIInChI=1S/C25H32ClNO6/c1-5-33-25(32)24-23(20(28)13-16(4)8-6-7-15(2)3)18-10-9-17(26)14-19(18)27(24)21(29)11-12-22(30)31/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,30,31)
InChIKeyXIUQGFMCDIHRHL-UHFFFAOYSA-N
XLogP6.01
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid (CID 155782142) is 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid is CCOC(=O)c1c(C(=O)CC(C)CCCC(C)C)c2ccc(Cl)cc2n1C(=O)CCC(=O)O.
What is the InChIKey of 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid?
The InChIKey is XIUQGFMCDIHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO6/c1-5-33-25(32)24-23(20(28)13-16(4)8-6-7-15(2)3)18-10-9-17(26)14-19(18)27(24)21(29)11-12-22(30)31/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,30,31).
What are the key properties of 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid?
4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid has a molecular weight of 477.99 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155782142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).