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

C23H25NO5 — CID 54296231

IUPAC2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C(=O)O)c3cccc(O)c3)c12
InChIInChI=1S/C23H25NO5/c1-5-29-23(28)19-14(4)24(13(2)3)18-11-7-10-17(21(18)19)20(22(26)27)15-8-6-9-16(25)12-15/h6-13,20,25H,5H2,1-4H3,(H,26,27)
InChIKeySAZHCBWHSVFSOX-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.63
Rot. Bonds6

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

2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid (PubChem CID 54296231) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid
PubChem CID54296231
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C(=O)O)c3cccc(O)c3)c12
InChIInChI=1S/C23H25NO5/c1-5-29-23(28)19-14(4)24(13(2)3)18-11-7-10-17(21(18)19)20(22(26)27)15-8-6-9-16(25)12-15/h6-13,20,25H,5H2,1-4H3,(H,26,27)
InChIKeySAZHCBWHSVFSOX-UHFFFAOYSA-N
XLogP4.63
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate
CID 54192870
2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid
CID 54474581
2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
CID 54446326
2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
CID 54052596
ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate
CID 54373073
ethyl 5-hydroxy-2,4-dimethyl-1-propan-2-ylbenzo[g]indole-3-carboxylate
CID 23792872
ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate
CID 70620976
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
2-amino-2-(4-chloro-2-methyl-1-propan-2-ylindol-3-yl)acetic acid
CID 115072913
ethyl 5-methyl-2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 59822486

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid (CID 54296231) is 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid is CCOC(=O)c1c(C)n(C(C)C)c2cccc(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)acetic acid?
The InChIKey is SAZHCBWHSVFSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-5-29-23(28)19-14(4)24(13(2)3)18-11-7-10-17(21(18)19)20(22(26)27)15-8-6-9-16(25)12-15/h6-13,20,25H,5H2,1-4H3,(H,26,27).
What are the key properties of 2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid?
2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid has a molecular weight of 395.46 g/mol, XLogP of 4.63, 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)acetic acid is sourced from PubChem (CID 54296231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).