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

C27H27F2N3O3 — CID 71074017

IUPACethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C27H27F2N3O3/c1-2-34-26(33)15-3-8-19(9-4-15)35-27-30-21-14-20(28)23(24(29)25(21)31-27)17-5-10-22-16(13-17)11-12-32(22)18-6-7-18/h5,10-15,18-19H,2-4,6-9H2,1H3,(H,30,31)
InChIKeyYXZHFERHHBQRJY-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.30
Rot. Bonds6

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

ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate (PubChem CID 71074017) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate
PubChem CID71074017
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Nameethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C27H27F2N3O3/c1-2-34-26(33)15-3-8-19(9-4-15)35-27-30-21-14-20(28)23(24(29)25(21)31-27)17-5-10-22-16(13-17)11-12-32(22)18-6-7-18/h5,10-15,18-19H,2-4,6-9H2,1H3,(H,30,31)
InChIKeyYXZHFERHHBQRJY-UHFFFAOYSA-N
XLogP6.30
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate (CID 71074017) is ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1.
What is the InChIKey of ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate?
The InChIKey is YXZHFERHHBQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-2-34-26(33)15-3-8-19(9-4-15)35-27-30-21-14-20(28)23(24(29)25(21)31-27)17-5-10-22-16(13-17)11-12-32(22)18-6-7-18/h5,10-15,18-19H,2-4,6-9H2,1H3,(H,30,31).
What are the key properties of ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate?
ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1-cyclopropylindol-5-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 71074017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).