3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate

C28H24Cl4F2N2O8 — CID 158992180

IUPAC3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(Cl)c(F)c(Cl)c12.O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)c(F)c(Cl)c12
InChIInChI=1S/C16H16Cl2FNO4.C12H8Cl2FNO4/c1-3-23-11(21)6-5-8-12-10(7-9(17)14(19)13(12)18)20-15(8)16(22)24-4-2;13-5-3-6-8(9(14)10(5)15)4(1-2-7(17)18)11(16-6)12(19)20/h7,20H,3-6H2,1-2H3;3,16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyJQHIVTIEQFCENQ-UHFFFAOYSA-N
MW696.31 g/mol
LogP7.62
Rot. Bonds10

About 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate

3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate (PubChem CID 158992180) has the molecular formula C28H24Cl4F2N2O8 and a molecular weight of 696.31 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate
PubChem CID158992180
Molecular FormulaC28H24Cl4F2N2O8
Molecular Weight696.31 g/mol
Exact Mass694.03
IUPAC Name3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(Cl)c(F)c(Cl)c12.O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)c(F)c(Cl)c12
InChIInChI=1S/C16H16Cl2FNO4.C12H8Cl2FNO4/c1-3-23-11(21)6-5-8-12-10(7-9(17)14(19)13(12)18)20-15(8)16(22)24-4-2;13-5-3-6-8(9(14)10(5)15)4(1-2-7(17)18)11(16-6)12(19)20/h7,20H,3-6H2,1-2H3;3,16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyJQHIVTIEQFCENQ-UHFFFAOYSA-N
XLogP7.62
TPSA158.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.31
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate (CID 158992180) is 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(Cl)c(F)c(Cl)c12.O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)c(F)c(Cl)c12.
What is the InChIKey of 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is JQHIVTIEQFCENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO4.C12H8Cl2FNO4/c1-3-23-11(21)6-5-8-12-10(7-9(17)14(19)13(12)18)20-15(8)16(22)24-4-2;13-5-3-6-8(9(14)10(5)15)4(1-2-7(17)18)11(16-6)12(19)20/h7,20H,3-6H2,1-2H3;3,16H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate?
3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 696.31 g/mol, XLogP of 7.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 158992180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).