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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319553
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
CID 24890180
6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid
CID 175143205
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
1-[(4-carbamoylphenyl)methyl]-6-cyanoindole-2-carboxylic acid
CID 146459962
1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
CID 89395225
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205451
2-(6-cyano-2-oxoquinolin-1-yl)acetic acid
CID 68786009
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide
CID 72530834
2-hydroxy-1-(2-methoxyphenyl)sulfonylindole-5-carbonitrile
CID 90862686
1-ethyl-2-formylindole-5-carbonitrile
CID 139469663

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).