3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid

C19H15BrN2O2 — CID 69201408

IUPAC3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)O)cc2Br)c2ccc(C#N)cc21
InChIInChI=1S/C19H15BrN2O2/c1-2-22-11-15(16-6-3-12(10-21)7-18(16)22)8-13-4-5-14(19(23)24)9-17(13)20/h3-7,9,11H,2,8H2,1H3,(H,23,24)
InChIKeyRMQQOMVIUHJGJV-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.58
Rot. Bonds4

About 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid

3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid (PubChem CID 69201408) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
PubChem CID69201408
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Name3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)O)cc2Br)c2ccc(C#N)cc21
InChIInChI=1S/C19H15BrN2O2/c1-2-22-11-15(16-6-3-12(10-21)7-18(16)22)8-13-4-5-14(19(23)24)9-17(13)20/h3-7,9,11H,2,8H2,1H3,(H,23,24)
InChIKeyRMQQOMVIUHJGJV-UHFFFAOYSA-N
XLogP4.58
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic 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

3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 69202216
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
3-(2-aminoethyl)-1-ethylindole-6-carbonitrile
CID 105466888
3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621
1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile
CID 69200545
2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69202383
1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117179185
1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
CID 117179171
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
1-ethyl-3-(methylsulfanylmethyl)indole-5-carboxylic acid
CID 117175786
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid (CID 69201408) is 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid is CCn1cc(Cc2ccc(C(=O)O)cc2Br)c2ccc(C#N)cc21.
What is the InChIKey of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid?
The InChIKey is RMQQOMVIUHJGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c1-2-22-11-15(16-6-3-12(10-21)7-18(16)22)8-13-4-5-14(19(23)24)9-17(13)20/h3-7,9,11H,2,8H2,1H3,(H,23,24).
What are the key properties of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid?
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid has a molecular weight of 383.25 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 69201408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).