oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)

C28H30N4O4 — CID 3068362

IUPACoxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)
SMILESC1=C(c2cccc3[nH]ccc23)CNCC1.C1=C(c2cccc3[nH]ccc23)CNCC1.O=C(O)C(=O)O
InChIInChI=1S/2C13H14N2.C2H2O4/c2*1-4-11(10-3-2-7-14-9-10)12-6-8-15-13(12)5-1;3-1(4)2(5)6/h2*1,3-6,8,14-15H,2,7,9H2;(H,3,4)(H,5,6)
InChIKeyYEUJTSSECIZFCS-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.24
Rot. Bonds2

About oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)

oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole) (PubChem CID 3068362) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole).

Molecular Properties

Compound Nameoxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)
PubChem CID3068362
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nameoxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)
SMILESC1=C(c2cccc3[nH]ccc23)CNCC1.C1=C(c2cccc3[nH]ccc23)CNCC1.O=C(O)C(=O)O
InChIInChI=1S/2C13H14N2.C2H2O4/c2*1-4-11(10-3-2-7-14-9-10)12-6-8-15-13(12)5-1;3-1(4)2(5)6/h2*1,3-6,8,14-15H,2,7,9H2;(H,3,4)(H,5,6)
InChIKeyYEUJTSSECIZFCS-UHFFFAOYSA-N
XLogP4.24
TPSA130.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)?
The IUPAC name of oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole) (CID 3068362) is oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole).
What is the SMILES notation for oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)?
The canonical SMILES for oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole) is C1=C(c2cccc3[nH]ccc23)CNCC1.C1=C(c2cccc3[nH]ccc23)CNCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)?
The InChIKey is YEUJTSSECIZFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2.C2H2O4/c2*1-4-11(10-3-2-7-14-9-10)12-6-8-15-13(12)5-1;3-1(4)2(5)6/h2*1,3-6,8,14-15H,2,7,9H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole)?
oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole) has a molecular weight of 486.57 g/mol, XLogP of 4.24, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole) is sourced from PubChem (CID 3068362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).