[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone

C29H31N3O5 — CID 164830543

About [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone

[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone (PubChem CID 164830543) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone
• PubChem CID: 164830543
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone
• SMILES: CCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C29H31N3O5/c1-3-35-25-15-31-29-26(27(25)32-19-9-10-22(16-33)36-17-19)24(14-30-29)28(34)23-12-11-21(13-18(23)2)37-20-7-5-4-6-8-20/h4-8,11-15,19,22,33H,3,9-10,16-17H2,1-2H3,(H2,30,31,32)/t19-,22+/m1/s1
• InChIKey: CCWAUAWCBZTDMQ-KNQAVFIVSA-N
• XLogP: 5.25
• TPSA: 105.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone?

The IUPAC name of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone (CID 164830543) is [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone.

What is the SMILES notation for [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone?

The canonical SMILES for [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone is CCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.

What is the InChIKey of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone?

The InChIKey is CCWAUAWCBZTDMQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-3-35-25-15-31-29-26(27(25)32-19-9-10-22(16-33)36-17-19)24(14-30-29)28(34)23-12-11-21(13-18(23)2)37-20-7-5-4-6-8-20/h4-8,11-15,19,22,33H,3,9-10,16-17H2,1-2H3,(H2,30,31,32)/t19-,22+/m1/s1.

What are the key properties of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone?

[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone has a molecular weight of 501.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone is sourced from PubChem (CID 164830543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).