4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid

C28H27N5O4 — CID 45273671

IUPAC4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid
SMILESCN(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H27N5O4/c1-31(2)15-16-32-24-10-6-4-8-22(24)29-25(32)17-33-23-9-5-3-7-21(23)26(27(33)34)30-37-18-19-11-13-20(14-12-19)28(35)36/h3-14H,15-18H2,1-2H3,(H,35,36)/b30-26+
InChIKeyFQBVNLBZJCCNHX-URGPHPNLSA-N
MW497.56 g/mol
LogP3.76
Rot. Bonds9

About 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid

4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid (PubChem CID 45273671) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid
PubChem CID45273671
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid
SMILESCN(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H27N5O4/c1-31(2)15-16-32-24-10-6-4-8-22(24)29-25(32)17-33-23-9-5-3-7-21(23)26(27(33)34)30-37-18-19-11-13-20(14-12-19)28(35)36/h3-14H,15-18H2,1-2H3,(H,35,36)/b30-26+
InChIKeyFQBVNLBZJCCNHX-URGPHPNLSA-N
XLogP3.76
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid (CID 45273671) is 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid is CN(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid?
The InChIKey is FQBVNLBZJCCNHX-URGPHPNLSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-31(2)15-16-32-24-10-6-4-8-22(24)29-25(32)17-33-23-9-5-3-7-21(23)26(27(33)34)30-37-18-19-11-13-20(14-12-19)28(35)36/h3-14H,15-18H2,1-2H3,(H,35,36)/b30-26+.
What are the key properties of 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid?
4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid has a molecular weight of 497.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 45273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).