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

C24H25N3O5 — CID 67885839

IUPACbut-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-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/C20H21N3O.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/h3-7,12,14H,1,8-11H2,2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKeyBFIMOQQEBWWZHX-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.56
Rot. Bonds6

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

but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one (PubChem CID 67885839) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-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-enyl-2,3-dihydro-1H-carbazol-4-one
PubChem CID67885839
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namebut-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-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/C20H21N3O.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/h3-7,12,14H,1,8-11H2,2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKeyBFIMOQQEBWWZHX-UHFFFAOYSA-N
XLogP3.56
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-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-enyl-2,3-dihydro-1H-carbazol-4-one (CID 67885839) is but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-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-enyl-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-enyl-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-enyl-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is BFIMOQQEBWWZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.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/h3-7,12,14H,1,8-11H2,2H3,(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-enyl-2,3-dihydro-1H-carbazol-4-one?
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 435.48 g/mol, XLogP of 3.56, 6 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-enyl-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 67885839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).