methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate

C12H8N2O3 — CID 140982595

IUPACmethyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate
SMILESCOC(=O)C1=CN=c2ccc3c(c21)C=C[N+]=3[O-]
InChIInChI=1S/C12H8N2O3/c1-17-12(15)8-6-13-9-2-3-10-7(11(8)9)4-5-14(10)16/h2-6H,1H3
InChIKeyMVGNXXQGAZVFFG-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.19
Rot. Bonds1

About methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate

methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate (PubChem CID 140982595) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate
PubChem CID140982595
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Namemethyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate
SMILESCOC(=O)C1=CN=c2ccc3c(c21)C=C[N+]=3[O-]
InChIInChI=1S/C12H8N2O3/c1-17-12(15)8-6-13-9-2-3-10-7(11(8)9)4-5-14(10)16/h2-6H,1H3
InChIKeyMVGNXXQGAZVFFG-UHFFFAOYSA-N
XLogP-0.19
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methyl pyrrolo[3,2-e]indole-1-carboxylate
CID 140982585
Ethyl indeno[2,1-b]pyrrole-8-carboxylate
CID 141282379
Methyl cyclohepta[f]indole-3-carboxylate
CID 141366427
tert-butyl 5H-indole-3-carboxylate
CID 175285390

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate?
The IUPAC name of methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate (CID 140982595) is methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate.
What is the SMILES notation for methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate?
The canonical SMILES for methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate is COC(=O)C1=CN=c2ccc3c(c21)C=C[N+]=3[O-].
What is the InChIKey of methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate?
The InChIKey is MVGNXXQGAZVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c1-17-12(15)8-6-13-9-2-3-10-7(11(8)9)4-5-14(10)16/h2-6H,1H3.
What are the key properties of methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate?
methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate has a molecular weight of 228.21 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxidopyrrolo[3,2-e]indol-6-ium-1-carboxylate is sourced from PubChem (CID 140982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).