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

C23H18N6O2 — CID 90395649

IUPAC4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3cnc4ccccc43)c12
InChIInChI=1S/C23H18N6O2/c1-12-20(13(2)31-28-12)15-8-17-14(9-19(15)30-3)21-22(27-17)24-10-25-23(21)29-11-26-16-6-4-5-7-18(16)29/h4-11H,1-3H3,(H,24,25,27)
InChIKeyXAHJWGOHTQLOMU-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.73
Rot. Bonds3

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

4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395649) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395649
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3cnc4ccccc43)c12
InChIInChI=1S/C23H18N6O2/c1-12-20(13(2)31-28-12)15-8-17-14(9-19(15)30-3)21-22(27-17)24-10-25-23(21)29-11-26-16-6-4-5-7-18(16)29/h4-11H,1-3H3,(H,24,25,27)
InChIKeyXAHJWGOHTQLOMU-UHFFFAOYSA-N
XLogP4.73
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395649) is 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3cnc4ccccc43)c12.
What is the InChIKey of 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is XAHJWGOHTQLOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-12-20(13(2)31-28-12)15-8-17-14(9-19(15)30-3)21-22(27-17)24-10-25-23(21)29-11-26-16-6-4-5-7-18(16)29/h4-11H,1-3H3,(H,24,25,27).
What are the key properties of 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 410.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzimidazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).