methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate

C27H27N3O4 — CID 86752486

IUPACmethyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)c(Cn2ccnc2)c2cc(/C=C/C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C27H27N3O4/c1-20-24(17-29-15-13-28-19-29)23-16-21(8-10-25(23)30(20)14-12-26(31)33-2)9-11-27(32)34-18-22-6-4-3-5-7-22/h3-11,13,15-16,19H,12,14,17-18H2,1-2H3/b11-9+
InChIKeyIUCSBXVHMUEHEM-PKNBQFBNSA-N
MW457.53 g/mol
LogP4.51
Rot. Bonds9

About methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate

methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate (PubChem CID 86752486) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate
PubChem CID86752486
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namemethyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)c(Cn2ccnc2)c2cc(/C=C/C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C27H27N3O4/c1-20-24(17-29-15-13-28-19-29)23-16-21(8-10-25(23)30(20)14-12-26(31)33-2)9-11-27(32)34-18-22-6-4-3-5-7-22/h3-11,13,15-16,19H,12,14,17-18H2,1-2H3/b11-9+
InChIKeyIUCSBXVHMUEHEM-PKNBQFBNSA-N
XLogP4.51
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate (CID 86752486) is methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate is COC(=O)CCn1c(C)c(Cn2ccnc2)c2cc(/C=C/C(=O)OCc3ccccc3)ccc21.
What is the InChIKey of methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate?
The InChIKey is IUCSBXVHMUEHEM-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-20-24(17-29-15-13-28-19-29)23-16-21(8-10-25(23)30(20)14-12-26(31)33-2)9-11-27(32)34-18-22-6-4-3-5-7-22/h3-11,13,15-16,19H,12,14,17-18H2,1-2H3/b11-9+.
What are the key properties of methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate?
methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate has a molecular weight of 457.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate is sourced from PubChem (CID 86752486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).