2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde

C27H29N3O3 — CID 135294867

About 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde (PubChem CID 135294867) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde
• PubChem CID: 135294867
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(CC=O)cc3)cn(CC3(C)CCOCC3)c2c1
• InChI: InChI=1S/C27H29N3O3/c1-18-25(19(2)33-29-18)22-14-24-26(28-15-22)23(21-6-4-20(5-7-21)8-11-31)16-30(24)17-27(3)9-12-32-13-10-27/h4-7,11,14-16H,8-10,12-13,17H2,1-3H3
• InChIKey: LREKEKOIQJEIGB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde?

The IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde (CID 135294867) is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde.

What is the SMILES notation for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde?

The canonical SMILES for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde is Cc1noc(C)c1-c1cnc2c(-c3ccc(CC=O)cc3)cn(CC3(C)CCOCC3)c2c1.

What is the InChIKey of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde?

The InChIKey is LREKEKOIQJEIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-25(19(2)33-29-18)22-14-24-26(28-15-22)23(21-6-4-20(5-7-21)8-11-31)16-30(24)17-27(3)9-12-32-13-10-27/h4-7,11,14-16H,8-10,12-13,17H2,1-3H3.

What are the key properties of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde?

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde has a molecular weight of 443.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetaldehyde is sourced from PubChem (CID 135294867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).