3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one

C31H35N3O2 — CID 58964023

IUPAC3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
SMILESCCCCn1c(C)c(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c2ccccc21
InChIInChI=1S/C31H35N3O2/c1-7-8-19-34-21(2)29(25-11-9-10-12-28(25)34)31(22-13-15-23(16-14-22)32(3)4)27-18-17-24(33(5)6)20-26(27)30(35)36-31/h9-18,20H,7-8,19H2,1-6H3
InChIKeyNNDMTQHMGCAHRD-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.34
Rot. Bonds7

About 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one

3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 58964023) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
PubChem CID58964023
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
SMILESCCCCn1c(C)c(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c2ccccc21
InChIInChI=1S/C31H35N3O2/c1-7-8-19-34-21(2)29(25-11-9-10-12-28(25)34)31(22-13-15-23(16-14-22)32(3)4)27-18-17-24(33(5)6)20-26(27)30(35)36-31/h9-18,20H,7-8,19H2,1-6H3
InChIKeyNNDMTQHMGCAHRD-UHFFFAOYSA-N
XLogP6.34
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one (CID 58964023) is 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one is CCCCn1c(C)c(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c2ccccc21.
What is the InChIKey of 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is NNDMTQHMGCAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-7-8-19-34-21(2)29(25-11-9-10-12-28(25)34)31(22-13-15-23(16-14-22)32(3)4)27-18-17-24(33(5)6)20-26(27)30(35)36-31/h9-18,20H,7-8,19H2,1-6H3.
What are the key properties of 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 481.64 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 58964023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).