6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid

C21H20ClNO3 — CID 135358366

IUPAC6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Oc3ccc(C4CCCCC4)cc3)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H20ClNO3/c22-15-10-18-17(12-19(23-18)21(24)25)20(11-15)26-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2,(H,24,25)
InChIKeyCVJGBNHSIXBIMY-UHFFFAOYSA-N
MW369.85 g/mol
LogP6.36
Rot. Bonds4

About 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid

6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid (PubChem CID 135358366) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid
PubChem CID135358366
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Oc3ccc(C4CCCCC4)cc3)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H20ClNO3/c22-15-10-18-17(12-19(23-18)21(24)25)20(11-15)26-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2,(H,24,25)
InChIKeyCVJGBNHSIXBIMY-UHFFFAOYSA-N
XLogP6.36
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid (CID 135358366) is 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Oc3ccc(C4CCCCC4)cc3)cc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid?
The InChIKey is CVJGBNHSIXBIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c22-15-10-18-17(12-19(23-18)21(24)25)20(11-15)26-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2,(H,24,25).
What are the key properties of 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid?
6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 135358366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).