methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate

C20H18BrNO6 — CID 44597310

IUPACmethyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H18BrNO6/c1-25-14-7-10(8-15(26-2)19(14)27-3)18(23)16-12-9-11(21)5-6-13(12)22-17(16)20(24)28-4/h5-9,22H,1-4H3
InChIKeyRDJOOTHINXRCHC-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.97
Rot. Bonds6

About methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate

methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate (PubChem CID 44597310) has the molecular formula C20H18BrNO6 and a molecular weight of 448.27 g/mol. Its IUPAC name is methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
PubChem CID44597310
Molecular FormulaC20H18BrNO6
Molecular Weight448.27 g/mol
Exact Mass447.03
IUPAC Namemethyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H18BrNO6/c1-25-14-7-10(8-15(26-2)19(14)27-3)18(23)16-12-9-11(21)5-6-13(12)22-17(16)20(24)28-4/h5-9,22H,1-4H3
InChIKeyRDJOOTHINXRCHC-UHFFFAOYSA-N
XLogP3.97
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750
N-[2-(4-bromobenzoyl)-1H-indol-3-yl]-3,4,5-trimethoxybenzamide
CID 155543225
(5-bromo-2-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 46929742
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
CID 146459885
methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 44597418
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
[2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126400321
6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 5337923
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
CID 57458947
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
CID 172606531

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate (CID 44597310) is methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate?
The InChIKey is RDJOOTHINXRCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO6/c1-25-14-7-10(8-15(26-2)19(14)27-3)18(23)16-12-9-11(21)5-6-13(12)22-17(16)20(24)28-4/h5-9,22H,1-4H3.
What are the key properties of methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate?
methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate has a molecular weight of 448.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 44597310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).