but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one

C19H20N4O5 — CID 67900118

IUPACbut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1nn(C)c2ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H16N4O.C4H4O4/c1-10-12(17-9-16-10)7-8-14(20)15-11-5-3-4-6-13(11)19(2)18-15;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyWAWAWAHIGMBZLQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.13
Rot. Bonds6

About but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one

but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one (PubChem CID 67900118) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
PubChem CID67900118
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Namebut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1nn(C)c2ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H16N4O.C4H4O4/c1-10-12(17-9-16-10)7-8-14(20)15-11-5-3-4-6-13(11)19(2)18-15;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyWAWAWAHIGMBZLQ-UHFFFAOYSA-N
XLogP2.13
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.13
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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Related Compounds

(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
CID 70055807
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
CID 70056235
but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate
CID 70040527
but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70055679
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one
CID 67900325
(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900366
1-(1-methylindazol-3-yl)-3-phenylpropan-1-one
CID 103123981
(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70042617
but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900363
3-(5-methyl-1H-imidazol-4-yl)-1-phenylpropan-1-one
CID 14987249
1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid
CID 67900227
1-(1-methylindazol-3-yl)hexan-1-one
CID 103124222

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one?
The IUPAC name of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one (CID 67900118) is but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one.
What is the SMILES notation for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one?
The canonical SMILES for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one is Cc1[nH]cnc1CCC(=O)c1nn(C)c2ccccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one?
The InChIKey is WAWAWAHIGMBZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.C4H4O4/c1-10-12(17-9-16-10)7-8-14(20)15-11-5-3-4-6-13(11)19(2)18-15;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3,(H,16,17);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)-1-(1-methylindazol-3-yl)propan-1-one?
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one has a molecular weight of 384.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one is sourced from PubChem (CID 67900118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).