4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C113H100FN27O12 — CID 160880468

About 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 160880468) has the molecular formula C113H100FN27O12 and a molecular weight of 2047.22 g/mol. Its IUPAC name is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 160880468
• Molecular Formula: C113H100FN27O12
• Molecular Weight: 2047.22 g/mol
• Exact Mass: 2045.80
• IUPAC Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cc(F)ccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cnccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCN(C=O)CC3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCOCC3)c12
• InChI: InChI=1S/C25H21N5O2.C24H18FN5O2.C23H18N6O2.C21H22N6O3.C20H21N5O3/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24;1-11-21(12(2)32-30-11)16-7-19-15(8-20(16)31-3)22-23(27-10-28-24(22)29-19)17-9-26-18-6-13(25)4-5-14(17)18;1-11-20(12(2)31-29-11)15-6-17-14(7-19(15)30-3)21-22(26-10-27-23(21)28-17)16-8-25-18-9-24-5-4-13(16)18;1-12-18(13(2)30-25-12)15-8-16-14(9-17(15)29-3)19-20(24-16)22-10-23-21(19)27-6-4-26(11-28)5-7-27;1-11-17(12(2)28-24-11)14-8-15-13(9-16(14)26-3)18-19(23-15)21-10-22-20(18)25-4-6-27-7-5-25/h5-11,28H,1-4H3,(H,26,27,29);4-10,26H,1-3H3,(H,27,28,29);4-10,25H,1-3H3,(H,26,27,28);8-11H,4-7H2,1-3H3,(H,22,23,24);8-10H,4-7H2,1-3H3,(H,21,22,23)
• InChIKey: SMYQLLHFJJTDQI-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 480.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2047.22
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 160880468) is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-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)[nH]c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cc(F)ccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cnccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCN(C=O)CC3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCOCC3)c12.

What is the InChIKey of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is SMYQLLHFJJTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2.C24H18FN5O2.C23H18N6O2.C21H22N6O3.C20H21N5O3/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24;1-11-21(12(2)32-30-11)16-7-19-15(8-20(16)31-3)22-23(27-10-28-24(22)29-19)17-9-26-18-6-13(25)4-5-14(17)18;1-11-20(12(2)31-29-11)15-6-17-14(7-19(15)30-3)21-22(26-10-27-23(21)28-17)16-8-25-18-9-24-5-4-13(16)18;1-12-18(13(2)30-25-12)15-8-16-14(9-17(15)29-3)19-20(24-16)22-10-23-21(19)27-6-4-26(11-28)5-7-27;1-11-17(12(2)28-24-11)14-8-15-13(9-16(14)26-3)18-19(23-15)21-10-22-20(18)25-4-6-27-7-5-25/h5-11,28H,1-4H3,(H,26,27,29);4-10,26H,1-3H3,(H,27,28,29);4-10,25H,1-3H3,(H,26,27,28);8-11H,4-7H2,1-3H3,(H,22,23,24);8-10H,4-7H2,1-3H3,(H,21,22,23).

What are the key properties of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 2047.22 g/mol, XLogP of 22.36, 16 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]morpholine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde;4-[4-(6-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 160880468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).