4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol

C137H132ClN25O14 — CID 157429769

About 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol

4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 157429769) has the molecular formula C137H132ClN25O14 and a molecular weight of 2388.18 g/mol. Its IUPAC name is 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol
• PubChem CID: 157429769
• Molecular Formula: C137H132ClN25O14
• Molecular Weight: 2388.18 g/mol
• Exact Mass: 2386.01
• IUPAC Name: 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c[nH]c4ncc(Cl)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OCCN(C)C)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(C(C)(C)O)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4c(OCCN(C)C)cccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc(C(C)(C)O)c3)c12
• InChI: InChI=1S/2C31H31N5O3.C26H26N4O3.C25H25N5O3.C24H19ClN6O2/c1-17-28(18(2)39-35-17)24-15-25-23(16-27(24)37-6)29-30(32-19(3)33-31(29)34-25)22-11-7-10-21-20(22)9-8-12-26(21)38-14-13-36(4)5;1-17-28(18(2)39-35-17)24-15-25-23(16-27(24)37-6)29-30(32-19(3)33-31(29)34-25)22-11-12-26(38-14-13-36(4)5)21-10-8-7-9-20(21)22;1-13-22(14(2)33-30-13)19-11-20-18(12-21(19)32-6)23-24(27-15(3)28-25(23)29-20)16-8-7-9-17(10-16)26(4,5)31;1-12-21(13(2)33-30-12)17-10-18-16(11-19(17)32-6)22-23(27-14(3)28-24(22)29-18)15-7-8-26-20(9-15)25(4,5)31;1-10-20(11(2)33-31-10)16-6-18-15(7-19(16)32-4)21-22(28-12(3)29-24(21)30-18)17-9-27-23-14(17)5-13(25)8-26-23/h2*7-12,15-16H,13-14H2,1-6H3,(H,32,33,34);7-12,31H,1-6H3,(H,27,28,29);7-11,31H,1-6H3,(H,27,28,29);5-9H,1-4H3,(H,26,27)(H,28,29,30)
• InChIKey: BQJUZJYMVYXFAD-UHFFFAOYSA-N
• XLogP: 29.40
• TPSA: 491.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2388.18
LogP ≤ 5	29.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol (CID 157429769) is 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c[nH]c4ncc(Cl)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OCCN(C)C)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(C(C)(C)O)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4c(OCCN(C)C)cccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc(C(C)(C)O)c3)c12.

What is the InChIKey of 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol?

The InChIKey is BQJUZJYMVYXFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H31N5O3.C26H26N4O3.C25H25N5O3.C24H19ClN6O2/c1-17-28(18(2)39-35-17)24-15-25-23(16-27(24)37-6)29-30(32-19(3)33-31(29)34-25)22-11-7-10-21-20(22)9-8-12-26(21)38-14-13-36(4)5;1-17-28(18(2)39-35-17)24-15-25-23(16-27(24)37-6)29-30(32-19(3)33-31(29)34-25)22-11-12-26(38-14-13-36(4)5)21-10-8-7-9-20(21)22;1-13-22(14(2)33-30-13)19-11-20-18(12-21(19)32-6)23-24(27-15(3)28-25(23)29-20)16-8-7-9-17(10-16)26(4,5)31;1-12-21(13(2)33-30-12)17-10-18-16(11-19(17)32-6)22-23(27-14(3)28-24(22)29-18)15-7-8-26-20(9-15)25(4,5)31;1-10-20(11(2)33-31-10)16-6-18-15(7-19(16)32-4)21-22(28-12(3)29-24(21)30-18)17-9-27-23-14(17)5-13(25)8-26-23/h2*7-12,15-16H,13-14H2,1-6H3,(H,32,33,34);7-12,31H,1-6H3,(H,27,28,29);7-11,31H,1-6H3,(H,27,28,29);5-9H,1-4H3,(H,26,27)(H,28,29,30).

What are the key properties of 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol?

4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 2388.18 g/mol, XLogP of 29.40, 25 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]oxy-N,N-dimethylethanamine;2-[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol;2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 157429769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).