ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate

C20H18BrNO6 — CID 162645750

IUPACethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C20H18BrNO6/c1-4-28-20(25)17-16(12-9-11(21)5-6-13(12)22-17)18(23)10-7-14(26-2)19(24)15(8-10)27-3/h5-9,22,24H,4H2,1-3H3
InChIKeyUCFYOYBHCYBXGG-UHFFFAOYSA-N
MW448.27 g/mol
LogP4.06
Rot. Bonds6

About ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate

ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate (PubChem CID 162645750) has the molecular formula C20H18BrNO6 and a molecular weight of 448.27 g/mol. Its IUPAC name is ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
PubChem CID162645750
Molecular FormulaC20H18BrNO6
Molecular Weight448.27 g/mol
Exact Mass447.03
IUPAC Nameethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C20H18BrNO6/c1-4-28-20(25)17-16(12-9-11(21)5-6-13(12)22-17)18(23)10-7-14(26-2)19(24)15(8-10)27-3/h5-9,22,24H,4H2,1-3H3
InChIKeyUCFYOYBHCYBXGG-UHFFFAOYSA-N
XLogP4.06
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
CID 44597310
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
CID 146459885
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640350
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate
CID 139091252
ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
CID 3715613
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate (CID 162645750) is ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate?
The InChIKey is UCFYOYBHCYBXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO6/c1-4-28-20(25)17-16(12-9-11(21)5-6-13(12)22-17)18(23)10-7-14(26-2)19(24)15(8-10)27-3/h5-9,22,24H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate?
ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate has a molecular weight of 448.27 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 162645750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).