but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide

C22H23N5O6 — CID 70045700

About but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide

but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide (PubChem CID 70045700) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide
• PubChem CID: 70045700
• Molecular Formula: C22H23N5O6
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.16
• IUPAC Name: but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide
• SMILES: Cc1[nH]cnc1CN1CCc2c(c3cccc(C(N)=O)c3n2C)C1=O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C18H19N5O2.C4H4O4/c1-10-13(21-9-20-10)8-23-7-6-14-15(18(23)25)11-4-3-5-12(17(19)24)16(11)22(14)2;5-3(6)1-2-4(7)8/h3-5,9H,6-8H2,1-2H3,(H2,19,24)(H,20,21);1-2H,(H,5,6)(H,7,8)
• InChIKey: FKPHRDYJFLZRQV-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 171.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide?

The IUPAC name of but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide (CID 70045700) is but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide.

What is the SMILES notation for but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide?

The canonical SMILES for but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide is Cc1[nH]cnc1CN1CCc2c(c3cccc(C(N)=O)c3n2C)C1=O.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide?

The InChIKey is FKPHRDYJFLZRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C4H4O4/c1-10-13(21-9-20-10)8-23-7-6-14-15(18(23)25)11-4-3-5-12(17(19)24)16(11)22(14)2;5-3(6)1-2-4(7)8/h3-5,9H,6-8H2,1-2H3,(H2,19,24)(H,20,21);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide?

but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 70045700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).