but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate

C21H21N3O7 — CID 70040527

IUPACbut-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C(=O)CCc2nc[nH]c2C)c2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H17N3O3.C4H4O4/c1-11-14(19-10-18-11)7-8-16(21)13-9-20(17(22)23-2)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,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyXHMRRZUMZMCHAC-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.81
Rot. Bonds6

About but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate

but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate (PubChem CID 70040527) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate.

Molecular Properties

Compound Namebut-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate
PubChem CID70040527
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Namebut-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C(=O)CCc2nc[nH]c2C)c2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H17N3O3.C4H4O4/c1-11-14(19-10-18-11)7-8-16(21)13-9-20(17(22)23-2)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,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyXHMRRZUMZMCHAC-UHFFFAOYSA-N
XLogP2.81
TPSA151.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate?
The IUPAC name of but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate (CID 70040527) is but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate.
What is the SMILES notation for but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate?
The canonical SMILES for but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate is COC(=O)n1cc(C(=O)CCc2nc[nH]c2C)c2ccccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate?
The InChIKey is XHMRRZUMZMCHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.C4H4O4/c1-11-14(19-10-18-11)7-8-16(21)13-9-20(17(22)23-2)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,18,19);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate?
but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate is sourced from PubChem (CID 70040527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).