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

C26H30ClNO5 — CID 70620976

IUPACethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C)(C(=O)OCC)c3ccc(Cl)c(O)c3)c12
InChIInChI=1S/C26H30ClNO5/c1-7-32-24(30)22-16(5)28(15(3)4)20-11-9-10-18(23(20)22)26(6,25(31)33-8-2)17-12-13-19(27)21(29)14-17/h9-15,29H,7-8H2,1-6H3
InChIKeyYXFCHNDYGZDWKZ-UHFFFAOYSA-N
MW471.98 g/mol
LogP5.94
Rot. Bonds7

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

ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate (PubChem CID 70620976) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate
PubChem CID70620976
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Nameethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C)(C(=O)OCC)c3ccc(Cl)c(O)c3)c12
InChIInChI=1S/C26H30ClNO5/c1-7-32-24(30)22-16(5)28(15(3)4)20-11-9-10-18(23(20)22)26(6,25(31)33-8-2)17-12-13-19(27)21(29)14-17/h9-15,29H,7-8H2,1-6H3
InChIKeyYXFCHNDYGZDWKZ-UHFFFAOYSA-N
XLogP5.94
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate with MolForge

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Related Compounds

2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
CID 54446326
ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate
CID 54192870
2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
CID 54052596
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
ethyl 5-hydroxy-2,4-dimethyl-1-propan-2-ylbenzo[g]indole-3-carboxylate
CID 23792872
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoropropanoate
CID 105426766
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 68837912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate (CID 70620976) is ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate is CCOC(=O)c1c(C)n(C(C)C)c2cccc(C(C)(C(=O)OCC)c3ccc(Cl)c(O)c3)c12.
What is the InChIKey of ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
The InChIKey is YXFCHNDYGZDWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-7-32-24(30)22-16(5)28(15(3)4)20-11-9-10-18(23(20)22)26(6,25(31)33-8-2)17-12-13-19(27)21(29)14-17/h9-15,29H,7-8H2,1-6H3.
What are the key properties of ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate?
ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate has a molecular weight of 471.98 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate is sourced from PubChem (CID 70620976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).