(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

C27H23N3O3 — CID 136818145

IUPAC(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC
InChIInChI=1S/C27H23N3O3/c1-3-33-25-15-17(12-13-24(25)32-2)26(31)20(27-29-22-10-6-7-11-23(22)30-27)14-18-16-28-21-9-5-4-8-19(18)21/h4-16,28H,3H2,1-2H3,(H,29,30)/b20-14-
InChIKeyLSBNUOLVUHDMGP-ZHZULCJRSA-N
MW437.50 g/mol
LogP5.88
Rot. Bonds7

About (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 136818145) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID136818145
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC
InChIInChI=1S/C27H23N3O3/c1-3-33-25-15-17(12-13-24(25)32-2)26(31)20(27-29-22-10-6-7-11-23(22)30-27)14-18-16-28-21-9-5-4-8-19(18)21/h4-16,28H,3H2,1-2H3,(H,29,30)/b20-14-
InChIKeyLSBNUOLVUHDMGP-ZHZULCJRSA-N
XLogP5.88
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (CID 136818145) is (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is CCOc1cc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is LSBNUOLVUHDMGP-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-3-33-25-15-17(12-13-24(25)32-2)26(31)20(27-29-22-10-6-7-11-23(22)30-27)14-18-16-28-21-9-5-4-8-19(18)21/h4-16,28H,3H2,1-2H3,(H,29,30)/b20-14-.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 437.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 136818145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).