1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C46H38N6O4 — CID 135280493

IUPAC1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc3c(-c4ccc5c(-c6ccc7c(c6)ncn7C6CN(C(=O)C=C)C6)cc(O)cc5c4)cc(-c4c(C)ccc5[nH]ncc45)cc3o2)C1
InChIInChI=1S/C46H38N6O4/c1-4-44(54)50-13-12-29(22-50)42-20-37-35(16-31(18-43(37)56-42)46-26(3)6-10-39-38(46)21-48-49-39)27-7-9-34-30(14-27)15-33(53)19-36(34)28-8-11-41-40(17-28)47-25-52(41)32-23-51(24-32)45(55)5-2/h4-11,14-21,25,29,32,53H,1-2,12-13,22-24H2,3H3,(H,48,49)
InChIKeyYEVUAESDJUBWAR-UHFFFAOYSA-N
MW738.85 g/mol
LogP8.90
Rot. Bonds7

About 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135280493) has the molecular formula C46H38N6O4 and a molecular weight of 738.85 g/mol. Its IUPAC name is 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135280493
Molecular FormulaC46H38N6O4
Molecular Weight738.85 g/mol
Exact Mass738.30
IUPAC Name1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc3c(-c4ccc5c(-c6ccc7c(c6)ncn7C6CN(C(=O)C=C)C6)cc(O)cc5c4)cc(-c4c(C)ccc5[nH]ncc45)cc3o2)C1
InChIInChI=1S/C46H38N6O4/c1-4-44(54)50-13-12-29(22-50)42-20-37-35(16-31(18-43(37)56-42)46-26(3)6-10-39-38(46)21-48-49-39)27-7-9-34-30(14-27)15-33(53)19-36(34)28-8-11-41-40(17-28)47-25-52(41)32-23-51(24-32)45(55)5-2/h4-11,14-21,25,29,32,53H,1-2,12-13,22-24H2,3H3,(H,48,49)
InChIKeyYEVUAESDJUBWAR-UHFFFAOYSA-N
XLogP8.90
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135280493) is 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc3c(-c4ccc5c(-c6ccc7c(c6)ncn7C6CN(C(=O)C=C)C6)cc(O)cc5c4)cc(-c4c(C)ccc5[nH]ncc45)cc3o2)C1.
What is the InChIKey of 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YEVUAESDJUBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O4/c1-4-44(54)50-13-12-29(22-50)42-20-37-35(16-31(18-43(37)56-42)46-26(3)6-10-39-38(46)21-48-49-39)27-7-9-34-30(14-27)15-33(53)19-36(34)28-8-11-41-40(17-28)47-25-52(41)32-23-51(24-32)45(55)5-2/h4-11,14-21,25,29,32,53H,1-2,12-13,22-24H2,3H3,(H,48,49).
What are the key properties of 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 738.85 g/mol, XLogP of 8.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[7-hydroxy-5-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]naphthalen-2-yl]-6-(5-methyl-1H-indazol-4-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).