[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C28H29N3O3 — CID 67129279

IUPAC[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2cccc(C)c2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(C)=O)c1C
InChIInChI=1S/C28H29N3O3/c1-5-27-30-23-10-6-8-17(2)28(23)31(27)24-11-7-9-20(18(24)3)15-29-21-12-13-22-25(14-21)33-16-26(22)34-19(4)32/h6-14,26,29H,5,15-16H2,1-4H3/t26-/m1/s1
InChIKeyHSYUEHCDHIYHKO-AREMUKBSSA-N
MW455.56 g/mol
LogP5.81
Rot. Bonds6

About [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129279) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129279
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2cccc(C)c2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(C)=O)c1C
InChIInChI=1S/C28H29N3O3/c1-5-27-30-23-10-6-8-17(2)28(23)31(27)24-11-7-9-20(18(24)3)15-29-21-12-13-22-25(14-21)33-16-26(22)34-19(4)32/h6-14,26,29H,5,15-16H2,1-4H3/t26-/m1/s1
InChIKeyHSYUEHCDHIYHKO-AREMUKBSSA-N
XLogP5.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129279) is [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CCc1nc2cccc(C)c2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(C)=O)c1C.
What is the InChIKey of [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is HSYUEHCDHIYHKO-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-5-27-30-23-10-6-8-17(2)28(23)31(27)24-11-7-9-20(18(24)3)15-29-21-12-13-22-25(14-21)33-16-26(22)34-19(4)32/h6-14,26,29H,5,15-16H2,1-4H3/t26-/m1/s1.
What are the key properties of [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 455.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).