3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)

C62H51N9O10 — CID 159868233

IUPAC3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)
SMILESCOC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H13N3O2.2C11H9NO3.2C10H10N2O/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16;2*1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;2*11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-10,21-22H,(H,23,24,25);2*2-6,12H,1H3;2*1-4,6,12H,5H2,(H2,11,13)
InChIKeyNRZSIKGLZRCLJR-UHFFFAOYSA-N
MW1082.14 g/mol
LogP8.65
Rot. Bonds10

About 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)

3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate) (PubChem CID 159868233) has the molecular formula C62H51N9O10 and a molecular weight of 1082.14 g/mol. Its IUPAC name is 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate).

Molecular Properties

Compound Name3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)
PubChem CID159868233
Molecular FormulaC62H51N9O10
Molecular Weight1082.14 g/mol
Exact Mass1081.38
IUPAC Name3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)
SMILESCOC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H13N3O2.2C11H9NO3.2C10H10N2O/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16;2*1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;2*11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-10,21-22H,(H,23,24,25);2*2-6,12H,1H3;2*1-4,6,12H,5H2,(H2,11,13)
InChIKeyNRZSIKGLZRCLJR-UHFFFAOYSA-N
XLogP8.65
TPSA313.83 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.14
LogP ≤ 58.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane
CID 158898398
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
3-(6-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 5327725
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 2-[2-(1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10492618
methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
CID 5377003
3-(1H-indol-3-yl)-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650558
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
methyl (2S)-2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]propanoate
CID 46218510
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
CID 161218746

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)?
The IUPAC name of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate) (CID 159868233) is 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate).
What is the SMILES notation for 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)?
The canonical SMILES for 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate) is COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)?
The InChIKey is NRZSIKGLZRCLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2.2C11H9NO3.2C10H10N2O/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16;2*1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;2*11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-10,21-22H,(H,23,24,25);2*2-6,12H,1H3;2*1-4,6,12H,5H2,(H2,11,13).
What are the key properties of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)?
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate) has a molecular weight of 1082.14 g/mol, XLogP of 8.65, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate) is sourced from PubChem (CID 159868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).