bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate

C34H36N6O4 — CID 70211482

IUPACbis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate
SMILESCCN1CCC(c2[nH]c3ccc(C#N)cc3c2OC(=O)C(=O)Oc2c(C3CCN(CC)CC3)[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C34H36N6O4/c1-3-39-13-9-23(10-14-39)29-31(25-17-21(19-35)5-7-27(25)37-29)43-33(41)34(42)44-32-26-18-22(20-36)6-8-28(26)38-30(32)24-11-15-40(4-2)16-12-24/h5-8,17-18,23-24,37-38H,3-4,9-16H2,1-2H3
InChIKeyVFEFXLOSOCOATK-UHFFFAOYSA-N
MW592.70 g/mol
LogP5.30
Rot. Bonds6

About bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate

bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate (PubChem CID 70211482) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate.

Molecular Properties

Compound Namebis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate
PubChem CID70211482
Molecular FormulaC34H36N6O4
Molecular Weight592.70 g/mol
Exact Mass592.28
IUPAC Namebis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate
SMILESCCN1CCC(c2[nH]c3ccc(C#N)cc3c2OC(=O)C(=O)Oc2c(C3CCN(CC)CC3)[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C34H36N6O4/c1-3-39-13-9-23(10-14-39)29-31(25-17-21(19-35)5-7-27(25)37-29)43-33(41)34(42)44-32-26-18-22(20-36)6-8-28(26)38-30(32)24-11-15-40(4-2)16-12-24/h5-8,17-18,23-24,37-38H,3-4,9-16H2,1-2H3
InChIKeyVFEFXLOSOCOATK-UHFFFAOYSA-N
XLogP5.30
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate?
The IUPAC name of bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate (CID 70211482) is bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate.
What is the SMILES notation for bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate?
The canonical SMILES for bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate is CCN1CCC(c2[nH]c3ccc(C#N)cc3c2OC(=O)C(=O)Oc2c(C3CCN(CC)CC3)[nH]c3ccc(C#N)cc23)CC1.
What is the InChIKey of bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate?
The InChIKey is VFEFXLOSOCOATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-3-39-13-9-23(10-14-39)29-31(25-17-21(19-35)5-7-27(25)37-29)43-33(41)34(42)44-32-26-18-22(20-36)6-8-28(26)38-30(32)24-11-15-40(4-2)16-12-24/h5-8,17-18,23-24,37-38H,3-4,9-16H2,1-2H3.
What are the key properties of bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate?
bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate has a molecular weight of 592.70 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate is sourced from PubChem (CID 70211482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).