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

C40H42N6O4 — CID 67885657

IUPACbis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1Cc2c(n(C)c3ccccc23)C(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)Cc3c2n(C)c2ccccc32)C1
InChIInChI=1S/C40H42N6O4/c1-23-31(43-21-41-23)17-25-15-29-27-9-5-7-11-33(27)45(3)39(29)35(19-25)49-37(47)13-14-38(48)50-36-20-26(18-32-24(2)42-22-44-32)16-30-28-10-6-8-12-34(28)46(4)40(30)36/h5-14,21-22,25-26,35-36H,15-20H2,1-4H3,(H,41,43)(H,42,44)/b14-13-
InChIKeyZKEFXAHYBNRIHA-YPKPFQOOSA-N
MW670.81 g/mol
LogP6.77
Rot. Bonds8

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

bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885657) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate
PubChem CID67885657
Molecular FormulaC40H42N6O4
Molecular Weight670.81 g/mol
Exact Mass670.33
IUPAC Namebis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1Cc2c(n(C)c3ccccc23)C(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)Cc3c2n(C)c2ccccc32)C1
InChIInChI=1S/C40H42N6O4/c1-23-31(43-21-41-23)17-25-15-29-27-9-5-7-11-33(27)45(3)39(29)35(19-25)49-37(47)13-14-38(48)50-36-20-26(18-32-24(2)42-22-44-32)16-30-28-10-6-8-12-34(28)46(4)40(30)36/h5-14,21-22,25-26,35-36H,15-20H2,1-4H3,(H,41,43)(H,42,44)/b14-13-
InChIKeyZKEFXAHYBNRIHA-YPKPFQOOSA-N
XLogP6.77
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate (CID 67885657) is bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate is Cc1[nH]cnc1CC1Cc2c(n(C)c3ccccc23)C(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)Cc3c2n(C)c2ccccc32)C1.
What is the InChIKey of bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is ZKEFXAHYBNRIHA-YPKPFQOOSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-23-31(43-21-41-23)17-25-15-29-27-9-5-7-11-33(27)45(3)39(29)35(19-25)49-37(47)13-14-38(48)50-36-20-26(18-32-24(2)42-22-44-32)16-30-28-10-6-8-12-34(28)46(4)40(30)36/h5-14,21-22,25-26,35-36H,15-20H2,1-4H3,(H,41,43)(H,42,44)/b14-13-.
What are the key properties of bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate?
bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 670.81 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67885657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).