2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate

C41H27Cl5N6O6 — CID 160949893

IUPAC2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(Cl)[nH]c2cc(Cl)ccc12.NC(=O)Cc1c(Cl)[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3cc(Cl)ccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H11Cl2N3O2.C11H7Cl2NO3.C10H9ClN2O/c21-9-5-6-11-14(7-9)24-18(22)15(11)17-16(19(26)25-20(17)27)12-8-23-13-4-2-1-3-10(12)13;1-17-11(16)9(15)8-6-3-2-5(12)4-7(6)14-10(8)13;11-10-7(5-9(12)14)6-3-1-2-4-8(6)13-10/h1-8,23-24H,(H,25,26,27);2-4,14H,1H3;1-4,13H,5H2,(H2,12,14)
InChIKeySVPPOLKFAWSSRR-UHFFFAOYSA-N
MW876.97 g/mol
LogP9.20
Rot. Bonds6

About 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate

2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 160949893) has the molecular formula C41H27Cl5N6O6 and a molecular weight of 876.97 g/mol. Its IUPAC name is 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID160949893
Molecular FormulaC41H27Cl5N6O6
Molecular Weight876.97 g/mol
Exact Mass874.04
IUPAC Name2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(Cl)[nH]c2cc(Cl)ccc12.NC(=O)Cc1c(Cl)[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3cc(Cl)ccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H11Cl2N3O2.C11H7Cl2NO3.C10H9ClN2O/c21-9-5-6-11-14(7-9)24-18(22)15(11)17-16(19(26)25-20(17)27)12-8-23-13-4-2-1-3-10(12)13;1-17-11(16)9(15)8-6-3-2-5(12)4-7(6)14-10(8)13;11-10-7(5-9(12)14)6-3-1-2-4-8(6)13-10/h1-8,23-24H,(H,25,26,27);2-4,14H,1H3;1-4,13H,5H2,(H2,12,14)
InChIKeySVPPOLKFAWSSRR-UHFFFAOYSA-N
XLogP9.20
TPSA195.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.97
LogP ≤ 59.20
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate (CID 160949893) is 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c(Cl)[nH]c2cc(Cl)ccc12.NC(=O)Cc1c(Cl)[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)[nH]c3cc(Cl)ccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is SVPPOLKFAWSSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O2.C11H7Cl2NO3.C10H9ClN2O/c21-9-5-6-11-14(7-9)24-18(22)15(11)17-16(19(26)25-20(17)27)12-8-23-13-4-2-1-3-10(12)13;1-17-11(16)9(15)8-6-3-2-5(12)4-7(6)14-10(8)13;11-10-7(5-9(12)14)6-3-1-2-4-8(6)13-10/h1-8,23-24H,(H,25,26,27);2-4,14H,1H3;1-4,13H,5H2,(H2,12,14).
What are the key properties of 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate?
2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 876.97 g/mol, XLogP of 9.20, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1H-indol-3-yl)acetamide;3-(2,6-dichloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 160949893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).