2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one

C26H19F2N3O3 — CID 154759718

IUPAC2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(=Cc2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C26H19F2N3O3/c1-33-23-13-15(10-11-22(23)34-26(27)28)24(32)18(25-30-20-8-4-5-9-21(20)31-25)12-16-14-29-19-7-3-2-6-17(16)19/h2-14,26,29H,1H3,(H,30,31)
InChIKeyWYGWTYUUMRXTOO-UHFFFAOYSA-N
MW459.45 g/mol
LogP6.08
Rot. Bonds7

About 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one

2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 154759718) has the molecular formula C26H19F2N3O3 and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID154759718
Molecular FormulaC26H19F2N3O3
Molecular Weight459.45 g/mol
Exact Mass459.14
IUPAC Name2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(=Cc2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C26H19F2N3O3/c1-33-23-13-15(10-11-22(23)34-26(27)28)24(32)18(25-30-20-8-4-5-9-21(20)31-25)12-16-14-29-19-7-3-2-6-17(16)19/h2-14,26,29H,1H3,(H,30,31)
InChIKeyWYGWTYUUMRXTOO-UHFFFAOYSA-N
XLogP6.08
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 56.08
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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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 136818145
(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 39885613
2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4853013
N-(1H-benzimidazol-2-ylmethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 51143916
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55380895
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 135788519
4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
CID 94364266
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 3507291
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 8895035
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 3999698
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
2-[(Z)-1-chloro-2-[2-(difluoromethoxy)phenyl]ethenyl]-1H-benzimidazole
CID 6088566

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one (CID 154759718) is 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one is COc1cc(C(=O)C(=Cc2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)ccc1OC(F)F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is WYGWTYUUMRXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O3/c1-33-23-13-15(10-11-22(23)34-26(27)28)24(32)18(25-30-20-8-4-5-9-21(20)31-25)12-16-14-29-19-7-3-2-6-17(16)19/h2-14,26,29H,1H3,(H,30,31).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 459.45 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 154759718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).