5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one

C38H29N3O2 — CID 22035409

IUPAC5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCN(C)c1ccc2c(c1)C(c1c(-c3ccccc3)[nH]c3ccccc13)(c1c(-c3ccccc3)[nH]c3ccccc13)OC2=O
InChIInChI=1S/C38H29N3O2/c1-41(2)26-21-22-27-30(23-26)38(43-37(27)42,33-28-17-9-11-19-31(28)39-35(33)24-13-5-3-6-14-24)34-29-18-10-12-20-32(29)40-36(34)25-15-7-4-8-16-25/h3-23,39-40H,1-2H3
InChIKeyZKIANJBTYMAVTC-UHFFFAOYSA-N
MW559.67 g/mol
LogP8.51
Rot. Bonds5

About 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one

5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one (PubChem CID 22035409) has the molecular formula C38H29N3O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
PubChem CID22035409
Molecular FormulaC38H29N3O2
Molecular Weight559.67 g/mol
Exact Mass559.23
IUPAC Name5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCN(C)c1ccc2c(c1)C(c1c(-c3ccccc3)[nH]c3ccccc13)(c1c(-c3ccccc3)[nH]c3ccccc13)OC2=O
InChIInChI=1S/C38H29N3O2/c1-41(2)26-21-22-27-30(23-26)38(43-37(27)42,33-28-17-9-11-19-31(28)39-35(33)24-13-5-3-6-14-24)34-29-18-10-12-20-32(29)40-36(34)25-15-7-4-8-16-25/h3-23,39-40H,1-2H3
InChIKeyZKIANJBTYMAVTC-UHFFFAOYSA-N
XLogP8.51
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one (CID 22035409) is 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one is CN(C)c1ccc2c(c1)C(c1c(-c3ccccc3)[nH]c3ccccc13)(c1c(-c3ccccc3)[nH]c3ccccc13)OC2=O.
What is the InChIKey of 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one?
The InChIKey is ZKIANJBTYMAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3O2/c1-41(2)26-21-22-27-30(23-26)38(43-37(27)42,33-28-17-9-11-19-31(28)39-35(33)24-13-5-3-6-14-24)34-29-18-10-12-20-32(29)40-36(34)25-15-7-4-8-16-25/h3-23,39-40H,1-2H3.
What are the key properties of 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one?
5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one has a molecular weight of 559.67 g/mol, XLogP of 8.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 22035409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).