benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

C38H34N2O2 — CID 159967155

IUPACbenzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCc1[nH]c2ccccc2c1C1(c2ccc(N(C)C)cc2)OC(=O)c2ccccc21.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2.C13H12/c1-16-23(20-9-5-7-11-22(20)26-16)25(17-12-14-18(15-13-17)27(2)3)21-10-6-4-8-19(21)24(28)29-25;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h4-15,26H,1-3H3;1-10H,11H2
InChIKeyOEBRKAUAEUBGOR-UHFFFAOYSA-N
MW550.70 g/mol
LogP8.28
Rot. Bonds5

About benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (PubChem CID 159967155) has the molecular formula C38H34N2O2 and a molecular weight of 550.70 g/mol. Its IUPAC name is benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Namebenzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
PubChem CID159967155
Molecular FormulaC38H34N2O2
Molecular Weight550.70 g/mol
Exact Mass550.26
IUPAC Namebenzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCc1[nH]c2ccccc2c1C1(c2ccc(N(C)C)cc2)OC(=O)c2ccccc21.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2.C13H12/c1-16-23(20-9-5-7-11-22(20)26-16)25(17-12-14-18(15-13-17)27(2)3)21-10-6-4-8-19(21)24(28)29-25;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h4-15,26H,1-3H3;1-10H,11H2
InChIKeyOEBRKAUAEUBGOR-UHFFFAOYSA-N
XLogP8.28
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The IUPAC name of benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (CID 159967155) is benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is Cc1[nH]c2ccccc2c1C1(c2ccc(N(C)C)cc2)OC(=O)c2ccccc21.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The InChIKey is OEBRKAUAEUBGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C13H12/c1-16-23(20-9-5-7-11-22(20)26-16)25(17-12-14-18(15-13-17)27(2)3)21-10-6-4-8-19(21)24(28)29-25;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h4-15,26H,1-3H3;1-10H,11H2.
What are the key properties of benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one has a molecular weight of 550.70 g/mol, XLogP of 8.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 159967155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).