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

C41H30Cl2N6O6 — CID 158848053

IUPAC3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(Cl)[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H12ClN3O2.C11H8ClNO3.C10H10N2O/c21-18-15(11-6-2-4-8-14(11)23-18)17-16(19(25)24-20(17)26)12-9-22-13-7-3-1-5-10(12)13;1-16-11(15)9(14)8-6-4-2-3-5-7(6)13-10(8)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-9,22-23H,(H,24,25,26);2-5,13H,1H3;1-4,6,12H,5H2,(H2,11,13)
InChIKeyIZCAHZJOZXYVHF-UHFFFAOYSA-N
MW773.63 g/mol
LogP7.24
Rot. Bonds6

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

3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 158848053) has the molecular formula C41H30Cl2N6O6 and a molecular weight of 773.63 g/mol. Its IUPAC name is 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID158848053
Molecular FormulaC41H30Cl2N6O6
Molecular Weight773.63 g/mol
Exact Mass772.16
IUPAC Name3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(Cl)[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H12ClN3O2.C11H8ClNO3.C10H10N2O/c21-18-15(11-6-2-4-8-14(11)23-18)17-16(19(25)24-20(17)26)12-9-22-13-7-3-1-5-10(12)13;1-16-11(15)9(14)8-6-4-2-3-5-7(6)13-10(8)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-9,22-23H,(H,24,25,26);2-5,13H,1H3;1-4,6,12H,5H2,(H2,11,13)
InChIKeyIZCAHZJOZXYVHF-UHFFFAOYSA-N
XLogP7.24
TPSA195.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.63
LogP ≤ 57.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-(1H-indol-3-yl)-2-oxoacetate;4-(5-fluoro-2-methylphenyl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-[5-fluoro-2-(trifluoromethyl)phenyl]acetamide;2-[5-fluoro-2-(trifluoromethyl)phenyl]acetic acid;1H-indole
CID 160432445
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7664372
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[1-[3-[3-[2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]amino]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]amino]propanoate
CID 129901229
2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate
CID 54485284
Ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid
CID 157163024
potassium;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;2-methylpropan-2-olate;oxolane
CID 157167900
3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate
CID 157209470
bis(2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide);2-(1H-indol-3-yl)-2-oxoacetic acid;2-(1H-indol-3-yl)-2-oxoacetyl chloride;3-(1H-indol-3-yl)-N,N,2,3-tetramethylbutan-2-amine
CID 157296526
bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate
CID 157331948
CID 157528517
CID 157528517
3-(2-chloro-1H-indol-3-yl)-4-(1-cyclohex-2-en-1-ylindol-3-yl)pyrrole-2,5-dione;2-(1-cyclohex-2-en-1-ylindol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 157579073
ethyl 2-(1H-indol-3-yl)-2-oxoacetate;1H-indole;2-(1H-indol-3-yl)-2-oxoacetic acid
CID 157642570

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate (CID 158848053) is 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c(Cl)[nH]c2ccccc12.NC(=O)Cc1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is IZCAHZJOZXYVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2.C11H8ClNO3.C10H10N2O/c21-18-15(11-6-2-4-8-14(11)23-18)17-16(19(25)24-20(17)26)12-9-22-13-7-3-1-5-10(12)13;1-16-11(15)9(14)8-6-4-2-3-5-7(6)13-10(8)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-9,22-23H,(H,24,25,26);2-5,13H,1H3;1-4,6,12H,5H2,(H2,11,13).
What are the key properties of 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate?
3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 773.63 g/mol, XLogP of 7.24, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 158848053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).