methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate

C28H20ClN3O5 — CID 70685221

IUPACmethyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C3(c4c[nH]c5ccc(C(=O)OC)cc45)C(=O)Nc4ccc(Cl)cc43)c2c1
InChIInChI=1S/C28H20ClN3O5/c1-36-25(33)14-3-6-22-17(9-14)20(12-30-22)28(19-11-16(29)5-8-24(19)32-27(28)35)21-13-31-23-7-4-15(10-18(21)23)26(34)37-2/h3-13,30-31H,1-2H3,(H,32,35)
InChIKeyWVRIMWQZROTGJH-UHFFFAOYSA-N
MW513.94 g/mol
LogP5.16
Rot. Bonds4

About methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate

methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate (PubChem CID 70685221) has the molecular formula C28H20ClN3O5 and a molecular weight of 513.94 g/mol. Its IUPAC name is methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
PubChem CID70685221
Molecular FormulaC28H20ClN3O5
Molecular Weight513.94 g/mol
Exact Mass513.11
IUPAC Namemethyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C3(c4c[nH]c5ccc(C(=O)OC)cc45)C(=O)Nc4ccc(Cl)cc43)c2c1
InChIInChI=1S/C28H20ClN3O5/c1-36-25(33)14-3-6-22-17(9-14)20(12-30-22)28(19-11-16(29)5-8-24(19)32-27(28)35)21-13-31-23-7-4-15(10-18(21)23)26(34)37-2/h3-13,30-31H,1-2H3,(H,32,35)
InChIKeyWVRIMWQZROTGJH-UHFFFAOYSA-N
XLogP5.16
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate (CID 70685221) is methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C3(c4c[nH]c5ccc(C(=O)OC)cc45)C(=O)Nc4ccc(Cl)cc43)c2c1.
What is the InChIKey of methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate?
The InChIKey is WVRIMWQZROTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O5/c1-36-25(33)14-3-6-22-17(9-14)20(12-30-22)28(19-11-16(29)5-8-24(19)32-27(28)35)21-13-31-23-7-4-15(10-18(21)23)26(34)37-2/h3-13,30-31H,1-2H3,(H,32,35).
What are the key properties of methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate?
methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate has a molecular weight of 513.94 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 70685221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).