methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate

C16H9BrClN3O2 — CID 118648703

IUPACmethyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C#Cc2ncc(Cl)cn2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C16H9BrClN3O2/c1-23-16(22)15-11-3-2-9(17)6-13(11)21-12(15)4-5-14-19-7-10(18)8-20-14/h2-3,6-8,21H,1H3
InChIKeyRXZCQWBRUUWFGH-UHFFFAOYSA-N
MW390.62 g/mol
LogP3.56
Rot. Bonds1

About methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate

methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate (PubChem CID 118648703) has the molecular formula C16H9BrClN3O2 and a molecular weight of 390.62 g/mol. Its IUPAC name is methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate
PubChem CID118648703
Molecular FormulaC16H9BrClN3O2
Molecular Weight390.62 g/mol
Exact Mass388.96
IUPAC Namemethyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C#Cc2ncc(Cl)cn2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C16H9BrClN3O2/c1-23-16(22)15-11-3-2-9(17)6-13(11)21-12(15)4-5-14-19-7-10(18)8-20-14/h2-3,6-8,21H,1H3
InChIKeyRXZCQWBRUUWFGH-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate
CID 118648708
methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate
CID 86663042
methyl 2-[2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylate
CID 76559939
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
methyl 5-bromopyridine-2-carboxylate
CID 7016458
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
CID 159296138
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
CID 118657858
methyl 5-bromo-2-(2-methoxy-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759074
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
CID 172606531

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate (CID 118648703) is methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate is COC(=O)c1c(C#Cc2ncc(Cl)cn2)[nH]c2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate?
The InChIKey is RXZCQWBRUUWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClN3O2/c1-23-16(22)15-11-3-2-9(17)6-13(11)21-12(15)4-5-14-19-7-10(18)8-20-14/h2-3,6-8,21H,1H3.
What are the key properties of methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate?
methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate has a molecular weight of 390.62 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 118648703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).