4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide

C27H30N6O3 — CID 90388373

About 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide (PubChem CID 90388373) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide
• PubChem CID: 90388373
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide
• SMILES: CCNC(=O)c1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c(C(C)C)[nH]1
• InChI: InChI=1S/C27H30N6O3/c1-8-28-27(34)20-10-18(24(31-20)12(2)3)25-23-16-11-21(35-7)17(22-13(4)33-36-14(22)5)9-19(16)32-26(23)30-15(6)29-25/h9-12,31H,8H2,1-7H3,(H,28,34)(H,29,30,32)
• InChIKey: XBHOZORWUFCDJX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 121.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide (CID 90388373) is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide is CCNC(=O)c1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c(C(C)C)[nH]1.

What is the InChIKey of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide?

The InChIKey is XBHOZORWUFCDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-8-28-27(34)20-10-18(24(31-20)12(2)3)25-23-16-11-21(35-7)17(22-13(4)33-36-14(22)5)9-19(16)32-26(23)30-15(6)29-25/h9-12,31H,8H2,1-7H3,(H,28,34)(H,29,30,32).

What are the key properties of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide?

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-ethyl-5-propan-2-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90388373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).