4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid

C26H26ClN3O4 — CID 118243514

IUPAC4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(OC2CCC(C(=O)O)CC2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C26H26ClN3O4/c27-23-14-24-21(13-20(23)16-1-5-18(6-2-16)30-9-11-33-12-10-30)22(15-28)25(29-24)34-19-7-3-17(4-8-19)26(31)32/h1-2,5-6,13-14,17,19,29H,3-4,7-12H2,(H,31,32)
InChIKeyPUPGTNHIDFLMBF-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.22
Rot. Bonds5

About 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid

4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 118243514) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID118243514
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(OC2CCC(C(=O)O)CC2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C26H26ClN3O4/c27-23-14-24-21(13-20(23)16-1-5-18(6-2-16)30-9-11-33-12-10-30)22(15-28)25(29-24)34-19-7-3-17(4-8-19)26(31)32/h1-2,5-6,13-14,17,19,29H,3-4,7-12H2,(H,31,32)
InChIKeyPUPGTNHIDFLMBF-UHFFFAOYSA-N
XLogP5.22
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 118243514) is 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid is N#Cc1c(OC2CCC(C(=O)O)CC2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PUPGTNHIDFLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-23-14-24-21(13-20(23)16-1-5-18(6-2-16)30-9-11-33-12-10-30)22(15-28)25(29-24)34-19-7-3-17(4-8-19)26(31)32/h1-2,5-6,13-14,17,19,29H,3-4,7-12H2,(H,31,32).
What are the key properties of 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid?
4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 479.96 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-3-cyano-5-(4-morpholin-4-ylphenyl)-1H-indol-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118243514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).