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

C24H20N6O2 — CID 90395643

IUPAC4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12
InChIInChI=1S/C24H20N6O2/c1-12-20(13(2)32-29-12)16-9-17-15(10-19(16)31-4)21-23(25-11-26-24(21)27-17)22-14-7-5-6-8-18(14)30(3)28-22/h5-11H,1-4H3,(H,25,26,27)
InChIKeyLJJRENIONCCAPC-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.95
Rot. Bonds3

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

4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395643) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395643
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12
InChIInChI=1S/C24H20N6O2/c1-12-20(13(2)32-29-12)16-9-17-15(10-19(16)31-4)21-23(25-11-26-24(21)27-17)22-14-7-5-6-8-18(14)30(3)28-22/h5-11H,1-4H3,(H,25,26,27)
InChIKeyLJJRENIONCCAPC-UHFFFAOYSA-N
XLogP4.95
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395643) is 4-[6-methoxy-4-(1-methylindazol-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-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12.
What is the InChIKey of 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LJJRENIONCCAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-12-20(13(2)32-29-12)16-9-17-15(10-19(16)31-4)21-23(25-11-26-24(21)27-17)22-14-7-5-6-8-18(14)30(3)28-22/h5-11H,1-4H3,(H,25,26,27).
What are the key properties of 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-methoxy-4-(1-methylindazol-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 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-4-(1-methylindazol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).