5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole

C25H25F2N3O — CID 71100074

IUPAC5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole
SMILESCC1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C25H25F2N3O/c1-14-2-7-18(8-3-14)31-25-28-20-13-19(26)22(23(27)24(20)29-25)16-4-9-21-15(12-16)10-11-30(21)17-5-6-17/h4,9-14,17-18H,2-3,5-8H2,1H3,(H,28,29)
InChIKeyVHFFXOOAWSNZLP-UHFFFAOYSA-N
MW421.49 g/mol
LogP6.76
Rot. Bonds4

About 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole

5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole (PubChem CID 71100074) has the molecular formula C25H25F2N3O and a molecular weight of 421.49 g/mol. Its IUPAC name is 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole.

Molecular Properties

Compound Name5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole
PubChem CID71100074
Molecular FormulaC25H25F2N3O
Molecular Weight421.49 g/mol
Exact Mass421.20
IUPAC Name5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole
SMILESCC1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C25H25F2N3O/c1-14-2-7-18(8-3-14)31-25-28-20-13-19(26)22(23(27)24(20)29-25)16-4-9-21-15(12-16)10-11-30(21)17-5-6-17/h4,9-14,17-18H,2-3,5-8H2,1H3,(H,28,29)
InChIKeyVHFFXOOAWSNZLP-UHFFFAOYSA-N
XLogP6.76
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole?
The IUPAC name of 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole (CID 71100074) is 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole.
What is the SMILES notation for 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole?
The canonical SMILES for 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole is CC1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1.
What is the InChIKey of 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole?
The InChIKey is VHFFXOOAWSNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O/c1-14-2-7-18(8-3-14)31-25-28-20-13-19(26)22(23(27)24(20)29-25)16-4-9-21-15(12-16)10-11-30(21)17-5-6-17/h4,9-14,17-18H,2-3,5-8H2,1H3,(H,28,29).
What are the key properties of 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole?
5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole has a molecular weight of 421.49 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropylindol-5-yl)-4,6-difluoro-2-(4-methylcyclohexyl)oxy-1H-benzimidazole is sourced from PubChem (CID 71100074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).