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

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

but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate (PubChem CID 70046275) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate.

Molecular Properties

Compound Name	but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate
PubChem CID	70046275
Molecular Formula	C25H28N4O7
Molecular Weight	496.52 g/mol
Exact Mass	496.20
IUPAC Name	but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate
SMILES	COC(=O)CCc1cccc2c3c(n(C)c12)CCN(Cc1nc[nH]c1C)C3=O.O=C(O)C=CC(=O)O
InChI	InChI=1S/C21H24N4O3.C4H4O4/c1-13-16(23-12-22-13)11-25-10-9-17-19(21(25)27)15-6-4-5-14(20(15)24(17)2)7-8-18(26)28-3;5-3(6)1-2-4(7)8/h4-6,12H,7-11H2,1-3H3,(H,22,23);1-2H,(H,5,6)(H,7,8)
InChIKey	GUJBJCFTAPRFJU-UHFFFAOYSA-N
XLogP	2.23
TPSA	154.82 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate (CID 70046275) is but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate.

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

The canonical SMILES for but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate is COC(=O)CCc1cccc2c3c(n(C)c12)CCN(Cc1nc[nH]c1C)C3=O.O=C(O)C=CC(=O)O.

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

The InChIKey is GUJBJCFTAPRFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C4H4O4/c1-13-16(23-12-22-13)11-25-10-9-17-19(21(25)27)15-6-4-5-14(20(15)24(17)2)7-8-18(26)28-3;5-3(6)1-2-4(7)8/h4-6,12H,7-11H2,1-3H3,(H,22,23);1-2H,(H,5,6)(H,7,8).

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

but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate has a molecular weight of 496.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate is sourced from PubChem (CID 70046275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).