[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate

C31H28N6O3 — CID 89486948

IUPAC[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cn2)[nH]c2cc(C3=NCCCN3)ccc12
InChIInChI=1S/C31H28N6O3/c1-18(38)39-29-23-8-6-20(30-32-10-2-11-33-30)14-25(23)37-28(29)24-9-7-22(17-36-24)27-15-19-4-5-21(16-26(19)40-27)31-34-12-3-13-35-31/h4-9,14-17,37H,2-3,10-13H2,1H3,(H,32,33)(H,34,35)
InChIKeyOLQYROKDZVTZID-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.05
Rot. Bonds5

About [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate

[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate (PubChem CID 89486948) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate.

Molecular Properties

Compound Name[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate
PubChem CID89486948
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cn2)[nH]c2cc(C3=NCCCN3)ccc12
InChIInChI=1S/C31H28N6O3/c1-18(38)39-29-23-8-6-20(30-32-10-2-11-33-30)14-25(23)37-28(29)24-9-7-22(17-36-24)27-15-19-4-5-21(16-26(19)40-27)31-34-12-3-13-35-31/h4-9,14-17,37H,2-3,10-13H2,1H3,(H,32,33)(H,34,35)
InChIKeyOLQYROKDZVTZID-UHFFFAOYSA-N
XLogP5.05
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate?
The IUPAC name of [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate (CID 89486948) is [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate.
What is the SMILES notation for [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate?
The canonical SMILES for [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate is CC(=O)Oc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cn2)[nH]c2cc(C3=NCCCN3)ccc12.
What is the InChIKey of [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate?
The InChIKey is OLQYROKDZVTZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-18(38)39-29-23-8-6-20(30-32-10-2-11-33-30)14-25(23)37-28(29)24-9-7-22(17-36-24)27-15-19-4-5-21(16-26(19)40-27)31-34-12-3-13-35-31/h4-9,14-17,37H,2-3,10-13H2,1H3,(H,32,33)(H,34,35).
What are the key properties of [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate?
[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate has a molecular weight of 532.60 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-2-pyridinyl]-1H-indol-3-yl] acetate is sourced from PubChem (CID 89486948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).