2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol

C47H44ClN9O6 — CID 161253514

About 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol

2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol (PubChem CID 161253514) has the molecular formula C47H44ClN9O6 and a molecular weight of 866.38 g/mol. Its IUPAC name is 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
• PubChem CID: 161253514
• Molecular Formula: C47H44ClN9O6
• Molecular Weight: 866.38 g/mol
• Exact Mass: 865.31
• IUPAC Name: 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(-c3ccnc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(Cl)c12
• InChI: InChI=1S/C28H25N5O3.C19H19ClN4O3/c1-14-23(15(2)36-33-14)19-12-21-18(13-22(19)35-5)24-25(31-27(28(3,4)34)32-26(24)30-21)17-10-11-29-20-9-7-6-8-16(17)20;1-8-14(9(2)27-24-8)11-6-12-10(7-13(11)26-5)15-16(20)22-18(19(3,4)25)23-17(15)21-12/h6-13,34H,1-5H3,(H,30,31,32);6-7,25H,1-5H3,(H,21,22,23)
• InChIKey: VBOZIZVRJWCHNK-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 207.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.38
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?

The IUPAC name of 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol (CID 161253514) is 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol.

What is the SMILES notation for 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?

The canonical SMILES for 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(-c3ccnc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(Cl)c12.

What is the InChIKey of 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?

The InChIKey is VBOZIZVRJWCHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3.C19H19ClN4O3/c1-14-23(15(2)36-33-14)19-12-21-18(13-22(19)35-5)24-25(31-27(28(3,4)34)32-26(24)30-21)17-10-11-29-20-9-7-6-8-16(17)20;1-8-14(9(2)27-24-8)11-6-12-10(7-13(11)26-5)15-16(20)22-18(19(3,4)25)23-17(15)21-12/h6-13,34H,1-5H3,(H,30,31,32);6-7,25H,1-5H3,(H,21,22,23).

What are the key properties of 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?

2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol has a molecular weight of 866.38 g/mol, XLogP of 10.11, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol is sourced from PubChem (CID 161253514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).