2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid

C24H27NO5 — CID 54446326

IUPAC2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C)(C(=O)O)c3cccc(O)c3)c12
InChIInChI=1S/C24H27NO5/c1-6-30-22(27)20-15(4)25(14(2)3)19-12-8-11-18(21(19)20)24(5,23(28)29)16-9-7-10-17(26)13-16/h7-14,26H,6H2,1-5H3,(H,28,29)
InChIKeyWRUBYFFBFAYVNW-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.80
Rot. Bonds6

About 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid

2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid (PubChem CID 54446326) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
PubChem CID54446326
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C)(C(=O)O)c3cccc(O)c3)c12
InChIInChI=1S/C24H27NO5/c1-6-30-22(27)20-15(4)25(14(2)3)19-12-8-11-18(21(19)20)24(5,23(28)29)16-9-7-10-17(26)13-16/h7-14,26H,6H2,1-5H3,(H,28,29)
InChIKeyWRUBYFFBFAYVNW-UHFFFAOYSA-N
XLogP4.80
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid (CID 54446326) is 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid is CCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C)(C(=O)O)c3cccc(O)c3)c12.
What is the InChIKey of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid?
The InChIKey is WRUBYFFBFAYVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-6-30-22(27)20-15(4)25(14(2)3)19-12-8-11-18(21(19)20)24(5,23(28)29)16-9-7-10-17(26)13-16/h7-14,26H,6H2,1-5H3,(H,28,29).
What are the key properties of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid?
2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid has a molecular weight of 409.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 54446326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).