methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate

C13H12N2O4 — CID 145384978

IUPACmethyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1C2CCN1C=O
InChIInChI=1S/C13H12N2O4/c1-19-13(18)9-4-8-7-2-3-15(6-16)10(7)5-11(17)12(8)14-9/h4-7,14H,2-3H2,1H3
InChIKeyWTTQAZZLMUCGMT-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.83
Rot. Bonds2

About methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate

methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 145384978) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
PubChem CID145384978
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1C2CCN1C=O
InChIInChI=1S/C13H12N2O4/c1-19-13(18)9-4-8-7-2-3-15(6-16)10(7)5-11(17)12(8)14-9/h4-7,14H,2-3H2,1H3
InChIKeyWTTQAZZLMUCGMT-UHFFFAOYSA-N
XLogP0.83
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate (CID 145384978) is methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c([nH]1)C(=O)C=C1C2CCN1C=O.
What is the InChIKey of methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is WTTQAZZLMUCGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-13(18)9-4-8-7-2-3-15(6-16)10(7)5-11(17)12(8)14-9/h4-7,14H,2-3H2,1H3.
What are the key properties of methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-formyl-4-oxo-3,7,8,8a-tetrahydropyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 145384978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).