trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

C18H15NO6 — CID 628301

IUPACtrimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)OC
InChIInChI=1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3
InChIKeyLBIZAJRRCYJCDI-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.45
Rot. Bonds3

About trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate (PubChem CID 628301) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
PubChem CID628301
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Nametrimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)OC
InChIInChI=1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3
InChIKeyLBIZAJRRCYJCDI-UHFFFAOYSA-N
XLogP2.45
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
Methyl 3-acetyl-1-indolizinecarboxylate
CID 821569
Dimethyl 3-benzoyl-1,2-indolizinedicarboxylate
CID 820872
Ethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 14900032
Ethyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 16090079
2-Piperidin-1-ylethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188472
2-Morpholin-4-ylethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188473
3-Morpholin-4-ylpropyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188475
Ethyl 2-phenylindolizine-1-carboxylate
CID 3540091
Methyl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 523214
1-Ethoxycarbonylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 654649
Propan-2-yl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 757402

Frequently Asked Questions

What is the IUPAC name of trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
The IUPAC name of trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate (CID 628301) is trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)OC.
What is the InChIKey of trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
The InChIKey is LBIZAJRRCYJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3.
What are the key properties of trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate has a molecular weight of 341.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate is sourced from PubChem (CID 628301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).