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'}

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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;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
CID 67900118
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-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70042617
(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900366
3-(5-methyl-1H-imidazol-4-yl)-1-phenylpropan-1-one
CID 14987249
but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900363
1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid
CID 67900227
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
CID 21273246

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).