3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane

C67H69N7O6 — CID 160662563

IUPAC3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane
SMILESC1CCOC1.CCC.COC(=O)C(=O)c1cn(C)c2ccccc12.Cn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21
InChIInChI=1S/C21H15N3O2.C12H11NO3.3C9H9N.C4H8O.C3H8/c1-23-12-15(14-7-3-5-9-17(14)23)18-19(21(26)22-20(18)25)24-11-10-13-6-2-4-8-16(13)24;1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13;3*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-5-3-1;1-3-2/h2-12H,1H3,(H,22,25,26);3-7H,1-2H3;3*2-7H,1H3;1-4H2;3H2,1-2H3
InChIKeyRLWIEJRBFKJHKR-UHFFFAOYSA-N
MW1068.33 g/mol
LogP13.44
Rot. Bonds4

About 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane

3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane (PubChem CID 160662563) has the molecular formula C67H69N7O6 and a molecular weight of 1068.33 g/mol. Its IUPAC name is 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane.

Molecular Properties

Compound Name3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane
PubChem CID160662563
Molecular FormulaC67H69N7O6
Molecular Weight1068.33 g/mol
Exact Mass1067.53
IUPAC Name3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane
SMILESC1CCOC1.CCC.COC(=O)C(=O)c1cn(C)c2ccccc12.Cn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21
InChIInChI=1S/C21H15N3O2.C12H11NO3.3C9H9N.C4H8O.C3H8/c1-23-12-15(14-7-3-5-9-17(14)23)18-19(21(26)22-20(18)25)24-11-10-13-6-2-4-8-16(13)24;1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13;3*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-5-3-1;1-3-2/h2-12H,1H3,(H,22,25,26);3-7H,1-2H3;3*2-7H,1H3;1-4H2;3H2,1-2H3
InChIKeyRLWIEJRBFKJHKR-UHFFFAOYSA-N
XLogP13.44
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.33
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327660
3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
CID 11539518
methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate
CID 11831748
3-(1-methylindol-2-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327659
N-[(4-hydroxyoxan-4-yl)methyl]-1-methylindole-3-carboxamide
CID 79037076
2-(1H-indol-3-yl)acetamide;3-(1H-indol-3-yl)-4-(10-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione;methyl 2-(10-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-oxoacetate;oxolane
CID 158306890
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate
CID 18780303
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(5-phenylmethoxyindol-1-yl)pyrrole-2,5-dione
CID 11692096
2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214944
methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
23-methyl-17,20-dioxa-4,14,23,27-tetrazahexacyclo[25.6.1.17,14.02,6.08,13.028,33]pentatriaconta-1(34),2(6),7(35),8,10,12,28,30,32-nonaene-3,5-dione
CID 10207822

Frequently Asked Questions

What is the IUPAC name of 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane?
The IUPAC name of 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane (CID 160662563) is 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane.
What is the SMILES notation for 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane?
The canonical SMILES for 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane is C1CCOC1.CCC.COC(=O)C(=O)c1cn(C)c2ccccc12.Cn1cc(C2=C(n3ccc4ccccc43)C(=O)NC2=O)c2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.
What is the InChIKey of 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane?
The InChIKey is RLWIEJRBFKJHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2.C12H11NO3.3C9H9N.C4H8O.C3H8/c1-23-12-15(14-7-3-5-9-17(14)23)18-19(21(26)22-20(18)25)24-11-10-13-6-2-4-8-16(13)24;1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13;3*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-5-3-1;1-3-2/h2-12H,1H3,(H,22,25,26);3-7H,1-2H3;3*2-7H,1H3;1-4H2;3H2,1-2H3.
What are the key properties of 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane?
3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane has a molecular weight of 1068.33 g/mol, XLogP of 13.44, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione;tris(1-methylindole);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;oxolane;propane is sourced from PubChem (CID 160662563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).