2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid

C24H26ClNO5 — CID 54474581

IUPAC2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid
SMILESCCOC(=O)c1c(C)n(CC(C)C)c2cccc(C(C(=O)O)c3cc(O)cc(Cl)c3)c12
InChIInChI=1S/C24H26ClNO5/c1-5-31-24(30)20-14(4)26(12-13(2)3)19-8-6-7-18(22(19)20)21(23(28)29)15-9-16(25)11-17(27)10-15/h6-11,13,21,27H,5,12H2,1-4H3,(H,28,29)
InChIKeyXKQLMSUCFHQRBI-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.36
Rot. Bonds7

About 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid

2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid (PubChem CID 54474581) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid
PubChem CID54474581
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid
SMILESCCOC(=O)c1c(C)n(CC(C)C)c2cccc(C(C(=O)O)c3cc(O)cc(Cl)c3)c12
InChIInChI=1S/C24H26ClNO5/c1-5-31-24(30)20-14(4)26(12-13(2)3)19-8-6-7-18(22(19)20)21(23(28)29)15-9-16(25)11-17(27)10-15/h6-11,13,21,27H,5,12H2,1-4H3,(H,28,29)
InChIKeyXKQLMSUCFHQRBI-UHFFFAOYSA-N
XLogP5.36
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid?
The IUPAC name of 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid (CID 54474581) is 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid.
What is the SMILES notation for 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid?
The canonical SMILES for 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid is CCOC(=O)c1c(C)n(CC(C)C)c2cccc(C(C(=O)O)c3cc(O)cc(Cl)c3)c12.
What is the InChIKey of 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid?
The InChIKey is XKQLMSUCFHQRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-5-31-24(30)20-14(4)26(12-13(2)3)19-8-6-7-18(22(19)20)21(23(28)29)15-9-16(25)11-17(27)10-15/h6-11,13,21,27H,5,12H2,1-4H3,(H,28,29).
What are the key properties of 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid?
2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid has a molecular weight of 443.93 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid is sourced from PubChem (CID 54474581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).