but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C22H23N3O5 — CID 70386388

IUPACbut-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCn1ccnc1CC1CCc2c(c3ccccc3n2C)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-20-10-9-19-16(20)11-12-7-8-15-17(18(12)22)13-5-3-4-6-14(13)21(15)2;5-3(6)1-2-4(7)8/h3-6,9-10,12H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXTQJGSVDFFEPNH-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.61
Rot. Bonds4

About but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 70386388) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Namebut-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID70386388
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebut-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCn1ccnc1CC1CCc2c(c3ccccc3n2C)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-20-10-9-19-16(20)11-12-7-8-15-17(18(12)22)13-5-3-4-6-14(13)21(15)2;5-3(6)1-2-4(7)8/h3-6,9-10,12H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXTQJGSVDFFEPNH-UHFFFAOYSA-N
XLogP2.61
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
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;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 70386388) is but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is Cn1ccnc1CC1CCc2c(c3ccccc3n2C)C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is XTQJGSVDFFEPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C4H4O4/c1-20-10-9-19-16(20)11-12-7-8-15-17(18(12)22)13-5-3-4-6-14(13)21(15)2;5-3(6)1-2-4(7)8/h3-6,9-10,12H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 409.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 70386388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).