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

C44H38Cl2N6O8 — CID 158091807

IUPAC3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESC.COC(=O)C(=O)c1c(Cl)[nH]c2ccccc12.COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccccc45)C(=O)NC3=O)c2c1.COc1ccc2[nH]cc(CC(N)=O)c2c1
InChIInChI=1S/C21H14ClN3O3.C11H8ClNO3.C11H12N2O2.CH4/c1-28-10-6-7-14-12(8-10)13(9-23-14)17-18(21(27)25-20(17)26)16-11-4-2-3-5-15(11)24-19(16)22;1-16-11(15)9(14)8-6-4-2-3-5-7(6)13-10(8)12;1-15-8-2-3-10-9(5-8)7(6-13-10)4-11(12)14;/h2-9,23-24H,1H3,(H,25,26,27);2-5,13H,1H3;2-3,5-6,13H,4H2,1H3,(H2,12,14);1H4
InChIKeyFOEQVAUCPMUQRO-UHFFFAOYSA-N
MW849.73 g/mol
LogP7.90
Rot. Bonds8

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

3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 158091807) has the molecular formula C44H38Cl2N6O8 and a molecular weight of 849.73 g/mol. Its IUPAC name is 3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID158091807
Molecular FormulaC44H38Cl2N6O8
Molecular Weight849.73 g/mol
Exact Mass848.21
IUPAC Name3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESC.COC(=O)C(=O)c1c(Cl)[nH]c2ccccc12.COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccccc45)C(=O)NC3=O)c2c1.COc1ccc2[nH]cc(CC(N)=O)c2c1
InChIInChI=1S/C21H14ClN3O3.C11H8ClNO3.C11H12N2O2.CH4/c1-28-10-6-7-14-12(8-10)13(9-23-14)17-18(21(27)25-20(17)26)16-11-4-2-3-5-15(11)24-19(16)22;1-16-11(15)9(14)8-6-4-2-3-5-7(6)13-10(8)12;1-15-8-2-3-10-9(5-8)7(6-13-10)4-11(12)14;/h2-9,23-24H,1H3,(H,25,26,27);2-5,13H,1H3;2-3,5-6,13H,4H2,1H3,(H2,12,14);1H4
InChIKeyFOEQVAUCPMUQRO-UHFFFAOYSA-N
XLogP7.90
TPSA214.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.73
LogP ≤ 57.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 44457905
2-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 127045067
5-chloro-3,3-bis(5-methoxy-1H-indol-3-yl)-1H-indol-2-one
CID 122225740
Acm-ppz
CID 139048325
2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 139080611
bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)
CID 139093413
2-amino-5-picolinium Indomethacine 1:1
CID 139145663
ethyl 4-[(3R)-5-chloro-2-oxo-1,3-dihydroindol-3-yl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-phenylpyrrole-3-carboxylate
CID 139199454
4-(2-chlorophenyl)-3-N,5-N-bis[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 178252126
tert-butyl N-[8-[tert-butoxycarbonyl-[3-[[2-(5-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]amino]octyl]-N-[3-[[2-(5-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]carbamate
CID 129905591
tert-butyl N-[12-[tert-butoxycarbonyl-[3-[[2-(5-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]amino]dodecyl]-N-[3-[[2-(5-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]carbamate
CID 129905615
(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15979636

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate (CID 158091807) is 3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate is C.COC(=O)C(=O)c1c(Cl)[nH]c2ccccc12.COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccccc45)C(=O)NC3=O)c2c1.COc1ccc2[nH]cc(CC(N)=O)c2c1.
What is the InChIKey of 3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is FOEQVAUCPMUQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3.C11H8ClNO3.C11H12N2O2.CH4/c1-28-10-6-7-14-12(8-10)13(9-23-14)17-18(21(27)25-20(17)26)16-11-4-2-3-5-15(11)24-19(16)22;1-16-11(15)9(14)8-6-4-2-3-5-7(6)13-10(8)12;1-15-8-2-3-10-9(5-8)7(6-13-10)4-11(12)14;/h2-9,23-24H,1H3,(H,25,26,27);2-5,13H,1H3;2-3,5-6,13H,4H2,1H3,(H2,12,14);1H4.
What are the key properties of 3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate?
3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 849.73 g/mol, XLogP of 7.90, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 158091807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).