6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole

C31H28FN5O — CID 89496078

IUPAC6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole
SMILESCC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6[nH]5)cc4)oc3c2)NC1
InChIInChI=1S/C31H28FN5O/c1-18-14-33-31(34-15-18)24-9-7-22-12-28(38-29(22)13-24)20-4-2-19(3-5-20)26-10-21-6-8-23(11-27(21)37-26)30-35-16-25(32)17-36-30/h2-13,18,25,37H,14-17H2,1H3,(H,33,34)(H,35,36)
InChIKeyZQJYRSXOAXGGKX-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.92
Rot. Bonds4

About 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole

6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole (PubChem CID 89496078) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole.

Molecular Properties

Compound Name6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole
PubChem CID89496078
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole
SMILESCC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6[nH]5)cc4)oc3c2)NC1
InChIInChI=1S/C31H28FN5O/c1-18-14-33-31(34-15-18)24-9-7-22-12-28(38-29(22)13-24)20-4-2-19(3-5-20)26-10-21-6-8-23(11-27(21)37-26)30-35-16-25(32)17-36-30/h2-13,18,25,37H,14-17H2,1H3,(H,33,34)(H,35,36)
InChIKeyZQJYRSXOAXGGKX-UHFFFAOYSA-N
XLogP5.92
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole?
The IUPAC name of 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole (CID 89496078) is 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole.
What is the SMILES notation for 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole?
The canonical SMILES for 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole is CC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6[nH]5)cc4)oc3c2)NC1.
What is the InChIKey of 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole?
The InChIKey is ZQJYRSXOAXGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-18-14-33-31(34-15-18)24-9-7-22-12-28(38-29(22)13-24)20-4-2-19(3-5-20)26-10-21-6-8-23(11-27(21)37-26)30-35-16-25(32)17-36-30/h2-13,18,25,37H,14-17H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole?
6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole has a molecular weight of 505.60 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[6-(5-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]-1H-indole is sourced from PubChem (CID 89496078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).