[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium

C29H31N2O2+ — CID 86307504

IUPAC[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium
SMILESCC[NH+](CC)c1ccc([C@]2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C29H30N2O2/c1-6-31(7-2)21-16-17-24(19(3)18-21)29(25-14-10-8-12-22(25)28(32)33-29)27-20(4)30(5)26-15-11-9-13-23(26)27/h8-18H,6-7H2,1-5H3/p+1/t29-/m0/s1
InChIKeyLCGJEUAHECYSFW-LJAQVGFWSA-O
MW439.58 g/mol
LogP4.81
Rot. Bonds5

About [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium

[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium (PubChem CID 86307504) has the molecular formula C29H31N2O2+ and a molecular weight of 439.58 g/mol. Its IUPAC name is [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium.

Molecular Properties

Compound Name[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium
PubChem CID86307504
Molecular FormulaC29H31N2O2+
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium
SMILESCC[NH+](CC)c1ccc([C@]2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C29H30N2O2/c1-6-31(7-2)21-16-17-24(19(3)18-21)29(25-14-10-8-12-22(25)28(32)33-29)27-20(4)30(5)26-15-11-9-13-23(26)27/h8-18H,6-7H2,1-5H3/p+1/t29-/m0/s1
InChIKeyLCGJEUAHECYSFW-LJAQVGFWSA-O
XLogP4.81
TPSA35.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 22755094
7,7-bis(1,2-dimethylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139843545
5-[4-(dimethylamino)-2-methylphenyl]-5-(1,2-dimethylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 138630759
3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one
CID 139802352
7-(2,4-dimethylphenyl)-7-(2-methyl-1-pentylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 59881545
2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate
CID 129170752
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
CID 19073958
2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate
CID 54343139
7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one
CID 175346683
3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 14366001
3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 58964023

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium?
The IUPAC name of [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium (CID 86307504) is [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium.
What is the SMILES notation for [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium?
The canonical SMILES for [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium is CC[NH+](CC)c1ccc([C@]2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium?
The InChIKey is LCGJEUAHECYSFW-LJAQVGFWSA-O. The full InChI is InChI=1S/C29H30N2O2/c1-6-31(7-2)21-16-17-24(19(3)18-21)29(25-14-10-8-12-22(25)28(32)33-29)27-20(4)30(5)26-15-11-9-13-23(26)27/h8-18H,6-7H2,1-5H3/p+1/t29-/m0/s1.
What are the key properties of [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium?
[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium has a molecular weight of 439.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium is sourced from PubChem (CID 86307504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).