4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C25H20N4O3 — CID 90395631

IUPAC4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
InChIInChI=1S/C25H20N4O3/c1-12-21(14(3)32-29-12)17-9-18-16(10-20(17)30-4)23-24(26-11-27-25(23)28-18)22-13(2)31-19-8-6-5-7-15(19)22/h5-11H,1-4H3,(H,26,27,28)
InChIKeyVRWRLXQGMJQOAT-UHFFFAOYSA-N
MW424.46 g/mol
LogP6.11
Rot. Bonds3

About 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395631) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395631
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
InChIInChI=1S/C25H20N4O3/c1-12-21(14(3)32-29-12)17-9-18-16(10-20(17)30-4)23-24(26-11-27-25(23)28-18)22-13(2)31-19-8-6-5-7-15(19)22/h5-11H,1-4H3,(H,26,27,28)
InChIKeyVRWRLXQGMJQOAT-UHFFFAOYSA-N
XLogP6.11
TPSA89.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395631) is 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12.
What is the InChIKey of 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is VRWRLXQGMJQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-12-21(14(3)32-29-12)17-9-18-16(10-20(17)30-4)23-24(26-11-27-25(23)28-18)22-13(2)31-19-8-6-5-7-15(19)22/h5-11H,1-4H3,(H,26,27,28).
What are the key properties of 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 424.46 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-4-(2-methyl-1-benzofuran-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).