2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid

C24H17Cl2FN2O3 — CID 155907493

IUPAC2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid
SMILESCN(Cc1ccc(F)cc1-c1ccc(C(=O)O)c(Cl)c1)C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)
InChIKeyQAUQVYLGWNNTGX-UHFFFAOYSA-N
MW471.32 g/mol
LogP6.25
Rot. Bonds5

About 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid

2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid (PubChem CID 155907493) has the molecular formula C24H17Cl2FN2O3 and a molecular weight of 471.32 g/mol. Its IUPAC name is 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid
PubChem CID155907493
Molecular FormulaC24H17Cl2FN2O3
Molecular Weight471.32 g/mol
Exact Mass470.06
IUPAC Name2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid
SMILESCN(Cc1ccc(F)cc1-c1ccc(C(=O)O)c(Cl)c1)C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)
InChIKeyQAUQVYLGWNNTGX-UHFFFAOYSA-N
XLogP6.25
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid (CID 155907493) is 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid is CN(Cc1ccc(F)cc1-c1ccc(C(=O)O)c(Cl)c1)C(=O)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid?
The InChIKey is QAUQVYLGWNNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32).
What are the key properties of 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid?
2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid has a molecular weight of 471.32 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[(6-chloro-1H-indole-2-carbonyl)-methylamino]methyl]-5-fluorophenyl]benzoic acid is sourced from PubChem (CID 155907493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).