3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole

C47H51N3O6 — CID 159155314

IUPAC3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole
SMILESCCC(C1=Nc2ccccc2C1(C)C)=C1C(=O)C(/C(CC)=C2/Nc3ccccc3C2(C)C)=C1O.CCCC1=Nc2ccccc2C1(C)C.O=c1c(O)c(O)c1=O
InChIInChI=1S/C30H32N2O2.C13H17N.C4H2O4/c1-7-17(27-29(3,4)19-13-9-11-15-21(19)31-27)23-25(33)24(26(23)34)18(8-2)28-30(5,6)20-14-10-12-16-22(20)32-28;1-4-7-12-13(2,3)10-8-5-6-9-11(10)14-12;5-1-2(6)4(8)3(1)7/h9-16,31,33H,7-8H2,1-6H3;5-6,8-9H,4,7H2,1-3H3;5-6H/b24-18?,27-17+;;
InChIKeyKJUWZLBLGLGFCN-XBMNGDLDSA-N
MW753.94 g/mol
LogP9.76
Rot. Bonds6

About 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole

3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole (PubChem CID 159155314) has the molecular formula C47H51N3O6 and a molecular weight of 753.94 g/mol. Its IUPAC name is 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole.

Molecular Properties

Compound Name3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole
PubChem CID159155314
Molecular FormulaC47H51N3O6
Molecular Weight753.94 g/mol
Exact Mass753.38
IUPAC Name3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole
SMILESCCC(C1=Nc2ccccc2C1(C)C)=C1C(=O)C(/C(CC)=C2/Nc3ccccc3C2(C)C)=C1O.CCCC1=Nc2ccccc2C1(C)C.O=c1c(O)c(O)c1=O
InChIInChI=1S/C30H32N2O2.C13H17N.C4H2O4/c1-7-17(27-29(3,4)19-13-9-11-15-21(19)31-27)23-25(33)24(26(23)34)18(8-2)28-30(5,6)20-14-10-12-16-22(20)32-28;1-4-7-12-13(2,3)10-8-5-6-9-11(10)14-12;5-1-2(6)4(8)3(1)7/h9-16,31,33H,7-8H2,1-6H3;5-6,8-9H,4,7H2,1-3H3;5-6H/b24-18?,27-17+;;
InChIKeyKJUWZLBLGLGFCN-XBMNGDLDSA-N
XLogP9.76
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole with MolForge

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Related Compounds

3-(3,3-dimethylindol-2-yl)propanoic acid
CID 142727423
3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one
CID 59863366
1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622
(4Z)-4-[1-(3,3-dimethyl-5-trimethylsilylindol-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-5-trimethylsilyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 171737232
4-[1-(1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 59863378
4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethylidene]-2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 157498750
(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one
CID 173464525
4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 91245452
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindole
CID 118988971
(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 137167238
3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
3-butoxy-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]cyclobut-3-ene-1,2-dione
CID 87847811

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole?
The IUPAC name of 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole (CID 159155314) is 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole.
What is the SMILES notation for 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole?
The canonical SMILES for 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole is CCC(C1=Nc2ccccc2C1(C)C)=C1C(=O)C(/C(CC)=C2/Nc3ccccc3C2(C)C)=C1O.CCCC1=Nc2ccccc2C1(C)C.O=c1c(O)c(O)c1=O.
What is the InChIKey of 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole?
The InChIKey is KJUWZLBLGLGFCN-XBMNGDLDSA-N. The full InChI is InChI=1S/C30H32N2O2.C13H17N.C4H2O4/c1-7-17(27-29(3,4)19-13-9-11-15-21(19)31-27)23-25(33)24(26(23)34)18(8-2)28-30(5,6)20-14-10-12-16-22(20)32-28;1-4-7-12-13(2,3)10-8-5-6-9-11(10)14-12;5-1-2(6)4(8)3(1)7/h9-16,31,33H,7-8H2,1-6H3;5-6,8-9H,4,7H2,1-3H3;5-6H/b24-18?,27-17+;;.
What are the key properties of 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole?
3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole has a molecular weight of 753.94 g/mol, XLogP of 9.76, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole is sourced from PubChem (CID 159155314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).