ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate

C25H29NO5 — CID 54192870

IUPACethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C(=O)OCC)c3cccc(O)c3)c12
InChIInChI=1S/C25H29NO5/c1-6-30-24(28)21-16(5)26(15(3)4)20-13-9-12-19(23(20)21)22(25(29)31-7-2)17-10-8-11-18(27)14-17/h8-15,22,27H,6-7H2,1-5H3
InChIKeyPJSUWEBHDCANOZ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.11
Rot. Bonds7

About ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate

ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate (PubChem CID 54192870) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate
PubChem CID54192870
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C(=O)OCC)c3cccc(O)c3)c12
InChIInChI=1S/C25H29NO5/c1-6-30-24(28)21-16(5)26(15(3)4)20-13-9-12-19(23(20)21)22(25(29)31-7-2)17-10-8-11-18(27)14-17/h8-15,22,27H,6-7H2,1-5H3
InChIKeyPJSUWEBHDCANOZ-UHFFFAOYSA-N
XLogP5.11
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54296231
ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate
CID 54373073
2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
CID 54446326
2-(3-chloro-5-hydroxyphenyl)-2-[3-ethoxycarbonyl-2-methyl-1-(2-methylpropyl)indol-4-yl]acetic acid
CID 54474581
ethyl 5-hydroxy-2,4-dimethyl-1-propan-2-ylbenzo[g]indole-3-carboxylate
CID 23792872
2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
CID 54052596
ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate
CID 70620976
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl 5-methyl-2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 59822486
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
The IUPAC name of ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate (CID 54192870) is ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate is CCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C(=O)OCC)c3cccc(O)c3)c12.
What is the InChIKey of ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
The InChIKey is PJSUWEBHDCANOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-6-30-24(28)21-16(5)26(15(3)4)20-13-9-12-19(23(20)21)22(25(29)31-7-2)17-10-8-11-18(27)14-17/h8-15,22,27H,6-7H2,1-5H3.
What are the key properties of ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate is sourced from PubChem (CID 54192870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).