5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid

C22H14Cl2INO3 — CID 146174058

IUPAC5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2INO3/c23-14-3-1-13(2-4-14)12-26-19-10-5-15(24)11-18(19)21(20(26)22(27)28)29-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,27,28)
InChIKeyZBBHNSZMKLUWHY-UHFFFAOYSA-N
MW538.17 g/mol
LogP7.09
Rot. Bonds5

About 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid

5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid (PubChem CID 146174058) has the molecular formula C22H14Cl2INO3 and a molecular weight of 538.17 g/mol. Its IUPAC name is 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid
PubChem CID146174058
Molecular FormulaC22H14Cl2INO3
Molecular Weight538.17 g/mol
Exact Mass536.94
IUPAC Name5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2INO3/c23-14-3-1-13(2-4-14)12-26-19-10-5-15(24)11-18(19)21(20(26)22(27)28)29-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,27,28)
InChIKeyZBBHNSZMKLUWHY-UHFFFAOYSA-N
XLogP7.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.17
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid (CID 146174058) is 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid is O=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid?
The InChIKey is ZBBHNSZMKLUWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2INO3/c23-14-3-1-13(2-4-14)12-26-19-10-5-15(24)11-18(19)21(20(26)22(27)28)29-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,27,28).
What are the key properties of 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid?
5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid has a molecular weight of 538.17 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid is sourced from PubChem (CID 146174058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).