ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate

C18H22ClNO5 — CID 70237722

IUPACethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate
SMILESCCOC(=O)CCCCn1cc(C(=O)OCC)c2c(Cl)cc(O)cc21
InChIInChI=1S/C18H22ClNO5/c1-3-24-16(22)7-5-6-8-20-11-13(18(23)25-4-2)17-14(19)9-12(21)10-15(17)20/h9-11,21H,3-8H2,1-2H3
InChIKeyLKTAWOHOHMGMHA-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.91
Rot. Bonds8

About ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate

ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate (PubChem CID 70237722) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate
PubChem CID70237722
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Nameethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate
SMILESCCOC(=O)CCCCn1cc(C(=O)OCC)c2c(Cl)cc(O)cc21
InChIInChI=1S/C18H22ClNO5/c1-3-24-16(22)7-5-6-8-20-11-13(18(23)25-4-2)17-14(19)9-12(21)10-15(17)20/h9-11,21H,3-8H2,1-2H3
InChIKeyLKTAWOHOHMGMHA-UHFFFAOYSA-N
XLogP3.91
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate (CID 70237722) is ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate is CCOC(=O)CCCCn1cc(C(=O)OCC)c2c(Cl)cc(O)cc21.
What is the InChIKey of ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate?
The InChIKey is LKTAWOHOHMGMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-3-24-16(22)7-5-6-8-20-11-13(18(23)25-4-2)17-14(19)9-12(21)10-15(17)20/h9-11,21H,3-8H2,1-2H3.
What are the key properties of ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate?
ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate is sourced from PubChem (CID 70237722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).