1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid

C22H16ClFN2O2 — CID 56678529

IUPAC1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESNc1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H16ClFN2O2/c23-14-8-9-19-17(11-14)20(16-6-1-2-7-18(16)24)21(22(27)28)26(19)12-13-4-3-5-15(25)10-13/h1-11H,12,25H2,(H,27,28)
InChIKeyJELKTZRDZGHHJR-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.43
Rot. Bonds4

About 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid (PubChem CID 56678529) has the molecular formula C22H16ClFN2O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
PubChem CID56678529
Molecular FormulaC22H16ClFN2O2
Molecular Weight394.83 g/mol
Exact Mass394.09
IUPAC Name1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESNc1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H16ClFN2O2/c23-14-8-9-19-17(11-14)20(16-6-1-2-7-18(16)24)21(22(27)28)26(19)12-13-4-3-5-15(25)10-13/h1-11H,12,25H2,(H,27,28)
InChIKeyJELKTZRDZGHHJR-UHFFFAOYSA-N
XLogP5.43
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid (CID 56678529) is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid is Nc1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The InChIKey is JELKTZRDZGHHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2/c23-14-8-9-19-17(11-14)20(16-6-1-2-7-18(16)24)21(22(27)28)26(19)12-13-4-3-5-15(25)10-13/h1-11H,12,25H2,(H,27,28).
What are the key properties of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid has a molecular weight of 394.83 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 56678529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).