but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one

C24H23N3O5 — CID 173364594

IUPACbut-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one
SMILESC#CCn1c2c(c3ccccc31)C(=O)C(Cc1nc[nH]c1C)CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H19N3O.C4H4O4/c1-3-10-23-17-7-5-4-6-15(17)19-18(23)9-8-14(20(19)24)11-16-13(2)21-12-22-16;5-3(6)1-2-4(7)8/h1,4-7,12,14H,8-11H2,2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKeyVGXSGPYXCCOUDV-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.01
Rot. Bonds5

About but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one

but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one (PubChem CID 173364594) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Namebut-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one
PubChem CID173364594
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namebut-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one
SMILESC#CCn1c2c(c3ccccc31)C(=O)C(Cc1nc[nH]c1C)CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H19N3O.C4H4O4/c1-3-10-23-17-7-5-4-6-15(17)19-18(23)9-8-14(20(19)24)11-16-13(2)21-12-22-16;5-3(6)1-2-4(7)8/h1,4-7,12,14H,8-11H2,2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKeyVGXSGPYXCCOUDV-UHFFFAOYSA-N
XLogP3.01
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one
CID 67885839
(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 14233908
9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid
CID 67885757
(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15616350
10-ethyl-7-[(5-methyl-1H-imidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one;hydrochloride
CID 19097302
but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70081336
but-2-enedioic acid;9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70386388
7-[(5-methyl-1H-imidazol-4-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one
CID 54372224
bis[9-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
CID 67885624
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
3-[(5-methyl-1H-imidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 67819773
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
CID 159884823

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one (CID 173364594) is but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one is C#CCn1c2c(c3ccccc31)C(=O)C(Cc1nc[nH]c1C)CC2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is VGXSGPYXCCOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.C4H4O4/c1-3-10-23-17-7-5-4-6-15(17)19-18(23)9-8-14(20(19)24)11-16-13(2)21-12-22-16;5-3(6)1-2-4(7)8/h1,4-7,12,14H,8-11H2,2H3,(H,21,22);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one?
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 433.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 173364594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).