but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one

C21H19FN4O5 — CID 70047521

IUPACbut-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one
SMILESCc1[nH]cnc1Cn1ccc2c(c1=O)c1cccc(F)c1n2C.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15FN4O.C4H4O4/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2;5-3(6)1-2-4(7)8/h3-7,9H,8H2,1-2H3,(H,19,20);1-2H,(H,5,6)(H,7,8)
InChIKeyRUOUBUBNURTJRU-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.42
Rot. Bonds4

About but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one

but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one (PubChem CID 70047521) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one
PubChem CID70047521
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Namebut-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one
SMILESCc1[nH]cnc1Cn1ccc2c(c1=O)c1cccc(F)c1n2C.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15FN4O.C4H4O4/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2;5-3(6)1-2-4(7)8/h3-7,9H,8H2,1-2H3,(H,19,20);1-2H,(H,5,6)(H,7,8)
InChIKeyRUOUBUBNURTJRU-UHFFFAOYSA-N
XLogP2.42
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one?
The IUPAC name of but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one (CID 70047521) is but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one.
What is the SMILES notation for but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one?
The canonical SMILES for but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one is Cc1[nH]cnc1Cn1ccc2c(c1=O)c1cccc(F)c1n2C.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one?
The InChIKey is RUOUBUBNURTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O.C4H4O4/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2;5-3(6)1-2-4(7)8/h3-7,9H,8H2,1-2H3,(H,19,20);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one?
but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one has a molecular weight of 426.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]pyrido[4,3-b]indol-1-one is sourced from PubChem (CID 70047521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).