6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one

C23H25N3O2 — CID 19098059

IUPAC6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one
SMILESCc1cc[nH]c1C1(c2ccc(N(C)C)cc2)OC(=O)c2cc(N(C)C)ccc21
InChIInChI=1S/C23H25N3O2/c1-15-12-13-24-21(15)23(16-6-8-17(9-7-16)25(2)3)20-11-10-18(26(4)5)14-19(20)22(27)28-23/h6-14,24H,1-5H3
InChIKeyNQMMCNFXSRSRHC-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.92
Rot. Bonds4

About 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one

6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one (PubChem CID 19098059) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one
PubChem CID19098059
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one
SMILESCc1cc[nH]c1C1(c2ccc(N(C)C)cc2)OC(=O)c2cc(N(C)C)ccc21
InChIInChI=1S/C23H25N3O2/c1-15-12-13-24-21(15)23(16-6-8-17(9-7-16)25(2)3)20-11-10-18(26(4)5)14-19(20)22(27)28-23/h6-14,24H,1-5H3
InChIKeyNQMMCNFXSRSRHC-UHFFFAOYSA-N
XLogP3.92
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one?
The IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one (CID 19098059) is 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one.
What is the SMILES notation for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one?
The canonical SMILES for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one is Cc1cc[nH]c1C1(c2ccc(N(C)C)cc2)OC(=O)c2cc(N(C)C)ccc21.
What is the InChIKey of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one?
The InChIKey is NQMMCNFXSRSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-12-13-24-21(15)23(16-6-8-17(9-7-16)25(2)3)20-11-10-18(26(4)5)14-19(20)22(27)28-23/h6-14,24H,1-5H3.
What are the key properties of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one?
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one is sourced from PubChem (CID 19098059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).