4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C16H12Cl2N2O2 — CID 22310883

IUPAC4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESNc1cccc2c1cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O2/c17-11-5-4-9(6-12(11)18)8-20-14-3-1-2-13(19)10(14)7-15(20)16(21)22/h1-7H,8,19H2,(H,21,22)
InChIKeyXDWPMAKSOJITSN-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.28
Rot. Bonds3

About 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310883) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22310883
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESNc1cccc2c1cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O2/c17-11-5-4-9(6-12(11)18)8-20-14-3-1-2-13(19)10(14)7-15(20)16(21)22/h1-7H,8,19H2,(H,21,22)
InChIKeyXDWPMAKSOJITSN-UHFFFAOYSA-N
XLogP4.28
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-1-(4-chlorobenzyl)-3-(phenylthio)indole-2-carboxylic acid
CID 9954280
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
3-{(E)-[(2-chlorobenzyl)imino]methyl}-1H-indole-2-carboxylic acid
CID 5086686
1-(3,4-Dichloro-benzyl)-5-nitro-1H-indole-2-carboxylic acid
CID 9885442
N-(3,4-Dichlorobenzyl)-5-hydroxyindole-2-carboxylic acid
CID 9949615
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
N-(3,4-dichlorobenzyl)indole-2-carboxylic acid
CID 15290299
1-(3,4-Dichlorobenzyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 22310896
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914
7-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310924
1-(3,4-Dichloro-benzyl)-7-fluoro-1H-indole-2-carboxylic acid
CID 22310929

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 22310883) is 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is Nc1cccc2c1cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is XDWPMAKSOJITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c17-11-5-4-9(6-12(11)18)8-20-14-3-1-2-13(19)10(14)7-15(20)16(21)22/h1-7H,8,19H2,(H,21,22).
What are the key properties of 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 335.19 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).