2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H25N3O4 — CID 77184953

IUPAC2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc2c(c1)nc(C)n2-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C27H25N3O4/c1-15-6-9-23-21(10-15)28-16(2)30(23)24-5-3-4-20-22(14-34-27(20)24)29-18-7-8-19-17(11-26(31)32)13-33-25(19)12-18/h3-10,12,17,22,29H,11,13-14H2,1-2H3,(H,31,32)
InChIKeyDZRATQDNQWSVCQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.14
Rot. Bonds5

About 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77184953) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77184953
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc2c(c1)nc(C)n2-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C27H25N3O4/c1-15-6-9-23-21(10-15)28-16(2)30(23)24-5-3-4-20-22(14-34-27(20)24)29-18-7-8-19-17(11-26(31)32)13-33-25(19)12-18/h3-10,12,17,22,29H,11,13-14H2,1-2H3,(H,31,32)
InChIKeyDZRATQDNQWSVCQ-UHFFFAOYSA-N
XLogP5.14
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91242317
sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67129121
2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129458
sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67129245
2-[6-[[7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]-N-oxoacetamide
CID 91590727
2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129430
2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91158412
1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91611096
CID 67129175
CID 67129175
2-[(1S)-5-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129457
2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385602

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77184953) is 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc2c(c1)nc(C)n2-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DZRATQDNQWSVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-15-6-9-23-21(10-15)28-16(2)30(23)24-5-3-4-20-22(14-34-27(20)24)29-18-7-8-19-17(11-26(31)32)13-33-25(19)12-18/h3-10,12,17,22,29H,11,13-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).