2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)

C21H24N2OW — CID 58379671

IUPAC2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)
SMILES[CH2-]C(C)CC.[CH2-]c1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21.[W+2]
InChIInChI=1S/C16H13N2O.C5H11.W/c1-10-4-5-11-8-16(9-12(11)7-10)13-3-2-6-17-14(13)18-15(16)19;1-4-5(2)3;/h2-7H,1,8-9H2,(H,17,18,19);5H,2,4H2,1,3H3;/q2*-1;+2
InChIKeyMDCMXAVBMDLWBJ-UHFFFAOYSA-N
MW504.28 g/mol
LogP4.12
Rot. Bonds1

About 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)

2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+) (PubChem CID 58379671) has the molecular formula C21H24N2OW and a molecular weight of 504.28 g/mol. Its IUPAC name is 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+).

Molecular Properties

Compound Name2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)
PubChem CID58379671
Molecular FormulaC21H24N2OW
Molecular Weight504.28 g/mol
Exact Mass504.14
IUPAC Name2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)
SMILES[CH2-]C(C)CC.[CH2-]c1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21.[W+2]
InChIInChI=1S/C16H13N2O.C5H11.W/c1-10-4-5-11-8-16(9-12(11)7-10)13-3-2-6-17-14(13)18-15(16)19;1-4-5(2)3;/h2-7H,1,8-9H2,(H,17,18,19);5H,2,4H2,1,3H3;/q2*-1;+2
InChIKeyMDCMXAVBMDLWBJ-UHFFFAOYSA-N
XLogP4.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)?
The IUPAC name of 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+) (CID 58379671) is 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+).
What is the SMILES notation for 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)?
The canonical SMILES for 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+) is [CH2-]C(C)CC.[CH2-]c1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21.[W+2].
What is the InChIKey of 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)?
The InChIKey is MDCMXAVBMDLWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2O.C5H11.W/c1-10-4-5-11-8-16(9-12(11)7-10)13-3-2-6-17-14(13)18-15(16)19;1-4-5(2)3;/h2-7H,1,8-9H2,(H,17,18,19);5H,2,4H2,1,3H3;/q2*-1;+2.
What are the key properties of 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+)?
2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+) has a molecular weight of 504.28 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidylbutane;5-methanidylspiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one;tungsten(2+) is sourced from PubChem (CID 58379671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).