ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate

C37H33F2N3O3 — CID 71074101

IUPACethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5[nH]ccc5c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C37H33F2N3O3/c1-2-44-36(43)26-12-15-29(16-13-26)45-37-41-35-32(42(37)22-23-8-10-25(11-9-23)24-6-4-3-5-7-24)21-30(38)33(34(35)39)28-14-17-31-27(20-28)18-19-40-31/h3-11,14,17-21,26,29,40H,2,12-13,15-16,22H2,1H3
InChIKeyYKFUSNBXMKSHBK-UHFFFAOYSA-N
MW605.69 g/mol
LogP8.68
Rot. Bonds8

About ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate

ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 71074101) has the molecular formula C37H33F2N3O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
PubChem CID71074101
Molecular FormulaC37H33F2N3O3
Molecular Weight605.69 g/mol
Exact Mass605.25
IUPAC Nameethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5[nH]ccc5c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C37H33F2N3O3/c1-2-44-36(43)26-12-15-29(16-13-26)45-37-41-35-32(42(37)22-23-8-10-25(11-9-23)24-6-4-3-5-7-24)21-30(38)33(34(35)39)28-14-17-31-27(20-28)18-19-40-31/h3-11,14,17-21,26,29,40H,2,12-13,15-16,22H2,1H3
InChIKeyYKFUSNBXMKSHBK-UHFFFAOYSA-N
XLogP8.68
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate (CID 71074101) is ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5[nH]ccc5c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is YKFUSNBXMKSHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N3O3/c1-2-44-36(43)26-12-15-29(16-13-26)45-37-41-35-32(42(37)22-23-8-10-25(11-9-23)24-6-4-3-5-7-24)21-30(38)33(34(35)39)28-14-17-31-27(20-28)18-19-40-31/h3-11,14,17-21,26,29,40H,2,12-13,15-16,22H2,1H3.
What are the key properties of ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 605.69 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,6-difluoro-5-(1H-indol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 71074101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).