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

C29H29N5O4 — CID 45269356

IUPACmethyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1
InChIInChI=1S/C29H29N5O4/c1-32(2)16-17-33-25-11-7-5-9-23(25)30-26(33)18-34-24-10-6-4-8-22(24)27(28(34)35)31-38-19-20-12-14-21(15-13-20)29(36)37-3/h4-15H,16-19H2,1-3H3/b31-27+
InChIKeyZAEOZODWQIIDJJ-TVKQRKNISA-N
MW511.58 g/mol
LogP3.85
Rot. Bonds9

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

methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 45269356) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
PubChem CID45269356
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Namemethyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1
InChIInChI=1S/C29H29N5O4/c1-32(2)16-17-33-25-11-7-5-9-23(25)30-26(33)18-34-24-10-6-4-8-22(24)27(28(34)35)31-38-19-20-12-14-21(15-13-20)29(36)37-3/h4-15H,16-19H2,1-3H3/b31-27+
InChIKeyZAEOZODWQIIDJJ-TVKQRKNISA-N
XLogP3.85
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 45269356) is methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The InChIKey is ZAEOZODWQIIDJJ-TVKQRKNISA-N. The full InChI is InChI=1S/C29H29N5O4/c1-32(2)16-17-33-25-11-7-5-9-23(25)30-26(33)18-34-24-10-6-4-8-22(24)27(28(34)35)31-38-19-20-12-14-21(15-13-20)29(36)37-3/h4-15H,16-19H2,1-3H3/b31-27+.
What are the key properties of methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate has a molecular weight of 511.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 45269356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).