6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid

C22H13Cl3N2O2 — CID 134224083

IUPAC6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid
SMILES[H]/N=C(\c1ccc(Cl)cc1)c1c(C(=O)O)n(-c2ccc(Cl)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H13Cl3N2O2/c23-13-3-1-12(2-4-13)20(26)19-17-10-7-15(25)11-18(17)27(21(19)22(28)29)16-8-5-14(24)6-9-16/h1-11,26H,(H,28,29)/b26-20+
InChIKeyIOYMGZSILAKBEO-LHLOQNFPSA-N
MW443.72 g/mol
LogP6.71
Rot. Bonds4

About 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid

6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid (PubChem CID 134224083) has the molecular formula C22H13Cl3N2O2 and a molecular weight of 443.72 g/mol. Its IUPAC name is 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid
PubChem CID134224083
Molecular FormulaC22H13Cl3N2O2
Molecular Weight443.72 g/mol
Exact Mass442.00
IUPAC Name6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid
SMILES[H]/N=C(\c1ccc(Cl)cc1)c1c(C(=O)O)n(-c2ccc(Cl)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H13Cl3N2O2/c23-13-3-1-12(2-4-13)20(26)19-17-10-7-15(25)11-18(17)27(21(19)22(28)29)16-8-5-14(24)6-9-16/h1-11,26H,(H,28,29)/b26-20+
InChIKeyIOYMGZSILAKBEO-LHLOQNFPSA-N
XLogP6.71
TPSA66.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid (CID 134224083) is 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid is [H]/N=C(\c1ccc(Cl)cc1)c1c(C(=O)O)n(-c2ccc(Cl)cc2)c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid?
The InChIKey is IOYMGZSILAKBEO-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H13Cl3N2O2/c23-13-3-1-12(2-4-13)20(26)19-17-10-7-15(25)11-18(17)27(21(19)22(28)29)16-8-5-14(24)6-9-16/h1-11,26H,(H,28,29)/b26-20+.
What are the key properties of 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid?
6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid has a molecular weight of 443.72 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-chlorobenzenecarboximidoyl)-1-(4-chlorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 134224083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).