ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate

C16H18BrNO4 — CID 67316463

IUPACethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c2cccc(Br)c12
InChIInChI=1S/C16H18BrNO4/c1-3-21-13(19)9-8-10-14-11(17)6-5-7-12(14)18-15(10)16(20)22-4-2/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeyMDLCUZGYNCSMCV-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate

ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate (PubChem CID 67316463) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
PubChem CID67316463
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Nameethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c2cccc(Br)c12
InChIInChI=1S/C16H18BrNO4/c1-3-21-13(19)9-8-10-14-11(17)6-5-7-12(14)18-15(10)16(20)22-4-2/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeyMDLCUZGYNCSMCV-UHFFFAOYSA-N
XLogP3.60
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
CID 123350306
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
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
CID 616623
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175
(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
ethyl 4-fluoro-3-hydroxy-1H-indole-2-carboxylate
CID 54706936
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate (CID 67316463) is ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cccc(Br)c12.
What is the InChIKey of ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The InChIKey is MDLCUZGYNCSMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-3-21-13(19)9-8-10-14-11(17)6-5-7-12(14)18-15(10)16(20)22-4-2/h5-7,18H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate?
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 67316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).