bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate

C40H34N6O6 — CID 67885545

IUPACbis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1/C=C1/CC(OC(=O)/C=C\C(=O)OC2C/C(=C/c3nc[nH]c3C)C(=O)c3c2n(C)c2ccccc32)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C40H34N6O6/c1-21-27(43-19-41-21)15-23-17-31(37-35(39(23)49)25-9-5-7-11-29(25)45(37)3)51-33(47)13-14-34(48)52-32-18-24(16-28-22(2)42-20-44-28)40(50)36-26-10-6-8-12-30(26)46(4)38(32)36/h5-16,19-20,31-32H,17-18H2,1-4H3,(H,41,43)(H,42,44)/b14-13-,23-15-,24-16-
InChIKeyBYEFFADMXRQKDY-ABHKLEGRSA-N
MW694.75 g/mol
LogP6.50
Rot. Bonds6

About bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate

bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885545) has the molecular formula C40H34N6O6 and a molecular weight of 694.75 g/mol. Its IUPAC name is bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate
PubChem CID67885545
Molecular FormulaC40H34N6O6
Molecular Weight694.75 g/mol
Exact Mass694.25
IUPAC Namebis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1/C=C1/CC(OC(=O)/C=C\C(=O)OC2C/C(=C/c3nc[nH]c3C)C(=O)c3c2n(C)c2ccccc32)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C40H34N6O6/c1-21-27(43-19-41-21)15-23-17-31(37-35(39(23)49)25-9-5-7-11-29(25)45(37)3)51-33(47)13-14-34(48)52-32-18-24(16-28-22(2)42-20-44-28)40(50)36-26-10-6-8-12-30(26)46(4)38(32)36/h5-16,19-20,31-32H,17-18H2,1-4H3,(H,41,43)(H,42,44)/b14-13-,23-15-,24-16-
InChIKeyBYEFFADMXRQKDY-ABHKLEGRSA-N
XLogP6.50
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate 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 bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate (CID 67885545) is bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate is Cc1[nH]cnc1/C=C1/CC(OC(=O)/C=C\C(=O)OC2C/C(=C/c3nc[nH]c3C)C(=O)c3c2n(C)c2ccccc32)c2c(c3ccccc3n2C)C1=O.
What is the InChIKey of bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is BYEFFADMXRQKDY-ABHKLEGRSA-N. The full InChI is InChI=1S/C40H34N6O6/c1-21-27(43-19-41-21)15-23-17-31(37-35(39(23)49)25-9-5-7-11-29(25)45(37)3)51-33(47)13-14-34(48)52-32-18-24(16-28-22(2)42-20-44-28)40(50)36-26-10-6-8-12-30(26)46(4)38(32)36/h5-16,19-20,31-32H,17-18H2,1-4H3,(H,41,43)(H,42,44)/b14-13-,23-15-,24-16-.
What are the key properties of bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate?
bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 694.75 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3Z)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,2-dihydrocarbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67885545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).