4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

C25H23F2N3O3 — CID 53372240

IUPAC4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C25H23F2N3O3/c26-18-12-19-23(29-25(28-19)33-17-6-1-13(2-7-17)24(31)32)22(27)21(18)15-3-8-20-14(11-15)9-10-30(20)16-4-5-16/h3,8-13,16-17H,1-2,4-7H2,(H,28,29)(H,31,32)
InChIKeyQTKFKVHMCXACDO-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.82
Rot. Bonds5

About 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 53372240) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID53372240
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C25H23F2N3O3/c26-18-12-19-23(29-25(28-19)33-17-6-1-13(2-7-17)24(31)32)22(27)21(18)15-3-8-20-14(11-15)9-10-30(20)16-4-5-16/h3,8-13,16-17H,1-2,4-7H2,(H,28,29)(H,31,32)
InChIKeyQTKFKVHMCXACDO-UHFFFAOYSA-N
XLogP5.82
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 53372240) is 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1.
What is the InChIKey of 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is QTKFKVHMCXACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c26-18-12-19-23(29-25(28-19)33-17-6-1-13(2-7-17)24(31)32)22(27)21(18)15-3-8-20-14(11-15)9-10-30(20)16-4-5-16/h3,8-13,16-17H,1-2,4-7H2,(H,28,29)(H,31,32).
What are the key properties of 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 451.47 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53372240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).