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

C22H23N3O5 — CID 70085150

IUPAC(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;5-3(6)1-2-4(7)8/h3-6,9-10,13H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZTVOHKAQABJBDF-BTJKTKAUSA-N
MW409.44 g/mol
LogP2.84
Rot. Bonds4

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

(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 70085150) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID70085150
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;5-3(6)1-2-4(7)8/h3-6,9-10,13H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZTVOHKAQABJBDF-BTJKTKAUSA-N
XLogP2.84
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 ≤ 52.84
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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Related Compounds

ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70081336
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one;hydrochloride
CID 71751335
4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793
but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70386388
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 68985032
but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole
CID 69351868
1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
CID 174797533
(3S)-7-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 91667635
8-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 19734439

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 70085150) is (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is ZTVOHKAQABJBDF-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H19N3O.C4H4O4/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;5-3(6)1-2-4(7)8/h3-6,9-10,13H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 409.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 70085150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).