1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid

C19H15BrN2O4 — CID 68551744

IUPAC1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
SMILESCOc1cc(Br)cc(Cn2c(C(=O)O)cc3cc(C#N)ccc32)c1OC
InChIInChI=1S/C19H15BrN2O4/c1-25-17-8-14(20)6-13(18(17)26-2)10-22-15-4-3-11(9-21)5-12(15)7-16(22)19(23)24/h3-8H,10H2,1-2H3,(H,23,24)
InChIKeyOFBPUEMBWWTMHU-UHFFFAOYSA-N
MW415.24 g/mol
LogP4.04
Rot. Bonds5

About 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid

1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid (PubChem CID 68551744) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
PubChem CID68551744
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
SMILESCOc1cc(Br)cc(Cn2c(C(=O)O)cc3cc(C#N)ccc32)c1OC
InChIInChI=1S/C19H15BrN2O4/c1-25-17-8-14(20)6-13(18(17)26-2)10-22-15-4-3-11(9-21)5-12(15)7-16(22)19(23)24/h3-8H,10H2,1-2H3,(H,23,24)
InChIKeyOFBPUEMBWWTMHU-UHFFFAOYSA-N
XLogP4.04
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid (CID 68551744) is 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid is COc1cc(Br)cc(Cn2c(C(=O)O)cc3cc(C#N)ccc32)c1OC.
What is the InChIKey of 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid?
The InChIKey is OFBPUEMBWWTMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c1-25-17-8-14(20)6-13(18(17)26-2)10-22-15-4-3-11(9-21)5-12(15)7-16(22)19(23)24/h3-8H,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid?
1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid has a molecular weight of 415.24 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid is sourced from PubChem (CID 68551744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).