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

C40H37F2N3O3 — CID 67408688

IUPACethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C40H37F2N3O3/c1-2-47-39(46)28-12-17-32(18-13-28)48-40-43-38-35(45(40)24-25-8-10-27(11-9-25)26-6-4-3-5-7-26)23-33(41)36(37(38)42)30-14-19-34-29(22-30)20-21-44(34)31-15-16-31/h3-11,14,19-23,28,31-32H,2,12-13,15-18,24H2,1H3
InChIKeyTZJDXEUHTXVXTN-UHFFFAOYSA-N
MW645.75 g/mol
LogP9.49
Rot. Bonds9

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

ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 67408688) has the molecular formula C40H37F2N3O3 and a molecular weight of 645.75 g/mol. Its IUPAC name is ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
PubChem CID67408688
Molecular FormulaC40H37F2N3O3
Molecular Weight645.75 g/mol
Exact Mass645.28
IUPAC Nameethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C40H37F2N3O3/c1-2-47-39(46)28-12-17-32(18-13-28)48-40-43-38-35(45(40)24-25-8-10-27(11-9-25)26-6-4-3-5-7-26)23-33(41)36(37(38)42)30-14-19-34-29(22-30)20-21-44(34)31-15-16-31/h3-11,14,19-23,28,31-32H,2,12-13,15-18,24H2,1H3
InChIKeyTZJDXEUHTXVXTN-UHFFFAOYSA-N
XLogP9.49
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate (CID 67408688) is ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is TZJDXEUHTXVXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F2N3O3/c1-2-47-39(46)28-12-17-32(18-13-28)48-40-43-38-35(45(40)24-25-8-10-27(11-9-25)26-6-4-3-5-7-26)23-33(41)36(37(38)42)30-14-19-34-29(22-30)20-21-44(34)31-15-16-31/h3-11,14,19-23,28,31-32H,2,12-13,15-18,24H2,1H3.
What are the key properties of ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 645.75 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 67408688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).