but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one

C19H18FN3O5 — CID 70042708

IUPACbut-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one
SMILESCn1cc(CC(=O)Cc2cnc[nH]2)c2cc(F)ccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H14FN3O.C4H4O4/c1-19-8-10(14-5-11(16)2-3-15(14)19)4-13(20)6-12-7-17-9-18-12;5-3(6)1-2-4(7)8/h2-3,5,7-9H,4,6H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyZKGASNMTNFRNKS-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.11
Rot. Bonds6

About but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one

but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one (PubChem CID 70042708) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one
PubChem CID70042708
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Namebut-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one
SMILESCn1cc(CC(=O)Cc2cnc[nH]2)c2cc(F)ccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H14FN3O.C4H4O4/c1-19-8-10(14-5-11(16)2-3-15(14)19)4-13(20)6-12-7-17-9-18-12;5-3(6)1-2-4(7)8/h2-3,5,7-9H,4,6H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyZKGASNMTNFRNKS-UHFFFAOYSA-N
XLogP2.11
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one?
The IUPAC name of but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one (CID 70042708) is but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one.
What is the SMILES notation for but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one?
The canonical SMILES for but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one is Cn1cc(CC(=O)Cc2cnc[nH]2)c2cc(F)ccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one?
The InChIKey is ZKGASNMTNFRNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O.C4H4O4/c1-19-8-10(14-5-11(16)2-3-15(14)19)4-13(20)6-12-7-17-9-18-12;5-3(6)1-2-4(7)8/h2-3,5,7-9H,4,6H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one?
but-2-enedioic acid;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one has a molecular weight of 387.37 g/mol, XLogP of 2.11, 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;1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)propan-2-one is sourced from PubChem (CID 70042708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).