[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

C₁₀₉H₁₂₂N₁₂O₁₀ — CID 157099669

About [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 157099669) has the molecular formula C₁₀₉H₁₂₂N₁₂O₁₀ and a molecular weight of 1760.25 g/mol. Its IUPAC name is [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 157099669
• Molecular Formula: C₁₀₉H₁₂₂N₁₂O₁₀
• Molecular Weight: 1760.25 g/mol
• Exact Mass: 1758.94
• IUPAC Name: [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.COCc1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)cn(CC3CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(CO)cc3)cn(CC3CCCCC3)c2c1
• InChI: InChI=1S/C29H33N3O3.C27H29N3O3.C27H31N3O2.C26H29N3O2/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-8-6-5-7-9-20)21-10-12-23(13-11-21)29(3,4)28(33)34;1-17-25(18(2)33-29-17)22-13-24-26(28-14-22)23(16-30(24)15-19-7-5-4-6-8-19)20-9-11-21(12-10-20)27(31)32-3;1-18-26(19(2)32-29-18)23-13-25-27(28-14-23)24(22-11-9-21(10-12-22)17-31-3)16-30(25)15-20-7-5-4-6-8-20;1-17-25(18(2)31-28-17)22-12-24-26(27-13-22)23(21-10-8-20(16-30)9-11-21)15-29(24)14-19-6-4-3-5-7-19/h10-15,17,20H,5-9,16H2,1-4H3,(H,33,34);9-14,16,19H,4-8,15H2,1-3H3;9-14,16,20H,4-8,15,17H2,1-3H3;8-13,15,19,30H,3-7,14,16H2,1-2H3
• InChIKey: AFPSRWFCECCZOV-UHFFFAOYSA-N
• XLogP: 26.01
• TPSA: 268.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.25
LogP ≤ 5	26.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 157099669) is [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.COCc1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)cn(CC3CCCCC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(CO)cc3)cn(CC3CCCCC3)c2c1.

What is the InChIKey of [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is AFPSRWFCECCZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C27H29N3O3.C27H31N3O2.C26H29N3O2/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-8-6-5-7-9-20)21-10-12-23(13-11-21)29(3,4)28(33)34;1-17-25(18(2)33-29-17)22-13-24-26(28-14-22)23(16-30(24)15-19-7-5-4-6-8-19)20-9-11-21(12-10-20)27(31)32-3;1-18-26(19(2)32-29-18)23-13-25-27(28-14-23)24(22-11-9-21(10-12-22)17-31-3)16-30(25)15-20-7-5-4-6-8-20;1-17-25(18(2)31-28-17)22-12-24-26(27-13-22)23(21-10-8-20(16-30)9-11-21)15-29(24)14-19-6-4-3-5-7-19/h10-15,17,20H,5-9,16H2,1-4H3,(H,33,34);9-14,16,19H,4-8,15H2,1-3H3;9-14,16,20H,4-8,15,17H2,1-3H3;8-13,15,19,30H,3-7,14,16H2,1-2H3.

What are the key properties of [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 1760.25 g/mol, XLogP of 26.01, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]methanol;2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid;4-[1-(cyclohexylmethyl)-3-[4-(methoxymethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 157099669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157099669 — identifiers, structure, computed properties (public domain)

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