bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate

C38H32F2N6O6 — CID 67885879

IUPACbis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2[nH]c2c(F)cccc32)c2[nH]c3c(F)cccc3c2C1=O
InChIInChI=1S/C38H32F2N6O6/c1-17-25(43-15-41-17)11-19-13-27(35-31(37(19)49)21-5-3-7-23(39)33(21)45-35)51-29(47)9-10-30(48)52-28-14-20(12-26-18(2)42-16-44-26)38(50)32-22-6-4-8-24(40)34(22)46-36(28)32/h3-10,15-16,19-20,27-28,45-46H,11-14H2,1-2H3,(H,41,43)(H,42,44)/b10-9-
InChIKeyCANSFOUKODIUGC-KTKRTIGZSA-N
MW706.71 g/mol
LogP6.31
Rot. Bonds8

About bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate

bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885879) has the molecular formula C38H32F2N6O6 and a molecular weight of 706.71 g/mol. Its IUPAC name is bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate
PubChem CID67885879
Molecular FormulaC38H32F2N6O6
Molecular Weight706.71 g/mol
Exact Mass706.24
IUPAC Namebis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2[nH]c2c(F)cccc32)c2[nH]c3c(F)cccc3c2C1=O
InChIInChI=1S/C38H32F2N6O6/c1-17-25(43-15-41-17)11-19-13-27(35-31(37(19)49)21-5-3-7-23(39)33(21)45-35)51-29(47)9-10-30(48)52-28-14-20(12-26-18(2)42-16-44-26)38(50)32-22-6-4-8-24(40)34(22)46-36(28)32/h3-10,15-16,19-20,27-28,45-46H,11-14H2,1-2H3,(H,41,43)(H,42,44)/b10-9-
InChIKeyCANSFOUKODIUGC-KTKRTIGZSA-N
XLogP6.31
TPSA175.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-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[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate (CID 67885879) is bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate is Cc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2[nH]c2c(F)cccc32)c2[nH]c3c(F)cccc3c2C1=O.
What is the InChIKey of bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is CANSFOUKODIUGC-KTKRTIGZSA-N. The full InChI is InChI=1S/C38H32F2N6O6/c1-17-25(43-15-41-17)11-19-13-27(35-31(37(19)49)21-5-3-7-23(39)33(21)45-35)51-29(47)9-10-30(48)52-28-14-20(12-26-18(2)42-16-44-26)38(50)32-22-6-4-8-24(40)34(22)46-36(28)32/h3-10,15-16,19-20,27-28,45-46H,11-14H2,1-2H3,(H,41,43)(H,42,44)/b10-9-.
What are the key properties of bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 706.71 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-1,2,3,9-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67885879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).