3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one

C40H39N3O4 — CID 58719328

IUPAC3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)c(C(=CC1(c3ccc(N(C)C)cc3)OC(=O)c3ccccc31)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C
InChIInChI=1S/C40H39N3O4/c1-24-37(31-21-28(45-7)17-19-35(31)42(24)5)33(38-25(2)43(6)36-20-18-29(46-8)22-32(36)38)23-40(26-13-15-27(16-14-26)41(3)4)34-12-10-9-11-30(34)39(44)47-40/h9-23H,1-8H3
InChIKeyGCYQZBYRSJVOQN-UHFFFAOYSA-N
MW625.77 g/mol
LogP7.92
Rot. Bonds7

About 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one

3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 58719328) has the molecular formula C40H39N3O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
PubChem CID58719328
Molecular FormulaC40H39N3O4
Molecular Weight625.77 g/mol
Exact Mass625.29
IUPAC Name3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)c(C(=CC1(c3ccc(N(C)C)cc3)OC(=O)c3ccccc31)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C
InChIInChI=1S/C40H39N3O4/c1-24-37(31-21-28(45-7)17-19-35(31)42(24)5)33(38-25(2)43(6)36-20-18-29(46-8)22-32(36)38)23-40(26-13-15-27(16-14-26)41(3)4)34-12-10-9-11-30(34)39(44)47-40/h9-23H,1-8H3
InChIKeyGCYQZBYRSJVOQN-UHFFFAOYSA-N
XLogP7.92
TPSA57.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one (CID 58719328) is 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one is COc1ccc2c(c1)c(C(=CC1(c3ccc(N(C)C)cc3)OC(=O)c3ccccc31)c1c(C)n(C)c3ccc(OC)cc13)c(C)n2C.
What is the InChIKey of 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is GCYQZBYRSJVOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O4/c1-24-37(31-21-28(45-7)17-19-35(31)42(24)5)33(38-25(2)43(6)36-20-18-29(46-8)22-32(36)38)23-40(26-13-15-27(16-14-26)41(3)4)34-12-10-9-11-30(34)39(44)47-40/h9-23H,1-8H3.
What are the key properties of 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 625.77 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 58719328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).