4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde

C30H38FN3O4 — CID 158715114

About 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde

4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde (PubChem CID 158715114) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde
• PubChem CID: 158715114
• Molecular Formula: C30H38FN3O4
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC4CCCOC4)C3)cc12.O=CC1CCCOC1
• InChI: InChI=1S/C24H28FN3O2.C6H10O2/c1-29-23-5-4-18(25)11-20(23)19-6-8-26-24-21(19)12-22(27-24)17-7-9-28(14-17)13-16-3-2-10-30-15-16;7-4-6-2-1-3-8-5-6/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3,(H,26,27);4,6H,1-3,5H2
• InChIKey: IJFGDPQXDZDOGR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde?

The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde (CID 158715114) is 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde.

What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde?

The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC4CCCOC4)C3)cc12.O=CC1CCCOC1.

What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde?

The InChIKey is IJFGDPQXDZDOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C6H10O2/c1-29-23-5-4-18(25)11-20(23)19-6-8-26-24-21(19)12-22(27-24)17-7-9-28(14-17)13-16-3-2-10-30-15-16;7-4-6-2-1-3-8-5-6/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3,(H,26,27);4,6H,1-3,5H2.

What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde?

4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde has a molecular weight of 523.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde is sourced from PubChem (CID 158715114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).