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

C20H21N3O5 — CID 70055807

IUPAC(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1cn(C)c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17N3O.C4H4O4/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15;5-3(6)1-2-4(7)8/h3-6,9-10H,7-8H2,1-2H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLNQUDJKKTRWUGI-BTJKTKAUSA-N
MW383.40 g/mol
LogP2.74
Rot. Bonds6

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

(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one (PubChem CID 70055807) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
PubChem CID70055807
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1cn(C)c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17N3O.C4H4O4/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15;5-3(6)1-2-4(7)8/h3-6,9-10H,7-8H2,1-2H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLNQUDJKKTRWUGI-BTJKTKAUSA-N
XLogP2.74
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one (CID 70055807) is (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one is Cc1[nH]cnc1CCC(=O)c1cn(C)c2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one?
The InChIKey is LNQUDJKKTRWUGI-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H17N3O.C4H4O4/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15;5-3(6)1-2-4(7)8/h3-6,9-10H,7-8H2,1-2H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one?
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one has a molecular weight of 383.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 70055807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).