2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H26FN3O3 — CID 67129001

IUPAC2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C27H26FN3O3/c1-3-26-30-22-10-7-19(28)12-24(22)31(26)23-6-4-5-17(16(23)2)14-29-20-8-9-21-18(11-27(32)33)15-34-25(21)13-20/h4-10,12-13,18,29H,3,11,14-15H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyVEVIUHFHROLPNO-GOSISDBHSA-N
MW459.52 g/mol
LogP5.60
Rot. Bonds7

About 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129001) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129001
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C27H26FN3O3/c1-3-26-30-22-10-7-19(28)12-24(22)31(26)23-6-4-5-17(16(23)2)14-29-20-8-9-21-18(11-27(32)33)15-34-25(21)13-20/h4-10,12-13,18,29H,3,11,14-15H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyVEVIUHFHROLPNO-GOSISDBHSA-N
XLogP5.60
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129001) is 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C.
What is the InChIKey of 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is VEVIUHFHROLPNO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-3-26-30-22-10-7-19(28)12-24(22)31(26)23-6-4-5-17(16(23)2)14-29-20-8-9-21-18(11-27(32)33)15-34-25(21)13-20/h4-10,12-13,18,29H,3,11,14-15H2,1-2H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).