ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate

C24H27NO5 — CID 69467018

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c2ccc(O)c(-c3ccc(C(C)C)cc3)c2c1C(=O)OCC
InChIInChI=1S/C24H27NO5/c1-5-29-20(27)13-18-23(24(28)30-6-2)22-17(25-18)11-12-19(26)21(22)16-9-7-15(8-10-16)14(3)4/h7-12,14,25-26H,5-6,13H2,1-4H3
InChIKeyCDFCQTQAXVGVHU-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate (PubChem CID 69467018) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate
PubChem CID69467018
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c2ccc(O)c(-c3ccc(C(C)C)cc3)c2c1C(=O)OCC
InChIInChI=1S/C24H27NO5/c1-5-29-20(27)13-18-23(24(28)30-6-2)22-17(25-18)11-12-19(26)21(22)16-9-7-15(8-10-16)14(3)4/h7-12,14,25-26H,5-6,13H2,1-4H3
InChIKeyCDFCQTQAXVGVHU-UHFFFAOYSA-N
XLogP4.95
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate (CID 69467018) is ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate is CCOC(=O)Cc1[nH]c2ccc(O)c(-c3ccc(C(C)C)cc3)c2c1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate?
The InChIKey is CDFCQTQAXVGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-5-29-20(27)13-18-23(24(28)30-6-2)22-17(25-18)11-12-19(26)21(22)16-9-7-15(8-10-16)14(3)4/h7-12,14,25-26H,5-6,13H2,1-4H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 69467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).