ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate

C26H30ClNO5 — CID 54373073

IUPACethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC(C)C)c2cccc(C(C(=O)OCC)c3ccc(Cl)c(O)c3)c12
InChIInChI=1S/C26H30ClNO5/c1-6-32-25(30)22-16(5)28(14-15(3)4)20-10-8-9-18(24(20)22)23(26(31)33-7-2)17-11-12-19(27)21(29)13-17/h8-13,15,23,29H,6-7,14H2,1-5H3
InChIKeyUUOXUXXHKDNJPL-UHFFFAOYSA-N
MW471.98 g/mol
LogP5.84
Rot. Bonds8

About ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate

ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate (PubChem CID 54373073) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate
PubChem CID54373073
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Nameethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC(C)C)c2cccc(C(C(=O)OCC)c3ccc(Cl)c(O)c3)c12
InChIInChI=1S/C26H30ClNO5/c1-6-32-25(30)22-16(5)28(14-15(3)4)20-10-8-9-18(24(20)22)23(26(31)33-7-2)17-11-12-19(27)21(29)13-17/h8-13,15,23,29H,6-7,14H2,1-5H3
InChIKeyUUOXUXXHKDNJPL-UHFFFAOYSA-N
XLogP5.84
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate?
The IUPAC name of ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate (CID 54373073) is ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(CC(C)C)c2cccc(C(C(=O)OCC)c3ccc(Cl)c(O)c3)c12.
What is the InChIKey of ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate?
The InChIKey is UUOXUXXHKDNJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-6-32-25(30)22-16(5)28(14-15(3)4)20-10-8-9-18(24(20)22)23(26(31)33-7-2)17-11-12-19(27)21(29)13-17/h8-13,15,23,29H,6-7,14H2,1-5H3.
What are the key properties of ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate?
ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate has a molecular weight of 471.98 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-chloro-3-hydroxyphenyl)-2-ethoxy-2-oxoethyl]-2-methyl-1-(2-methylpropyl)indole-3-carboxylate is sourced from PubChem (CID 54373073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).