3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline

C28H32N4O2 — CID 167243152

About 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline

3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline (PubChem CID 167243152) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
• PubChem CID: 167243152
• Molecular Formula: C28H32N4O2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.25
• IUPAC Name: 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
• SMILES: COc1ccc([C@@H](C)NC/C=C/c2c[nH]c3nccc(-c4cccc(N(C)C)c4)c23)cc1OC
• InChI: InChI=1S/C28H32N4O2/c1-19(20-11-12-25(33-4)26(17-20)34-5)29-14-7-9-22-18-31-28-27(22)24(13-15-30-28)21-8-6-10-23(16-21)32(2)3/h6-13,15-19,29H,14H2,1-5H3,(H,30,31)/b9-7+/t19-/m1/s1
• InChIKey: CLNGTOIWBOKSNQ-QRBZPYHOSA-N
• XLogP: 5.68
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?

The IUPAC name of 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline (CID 167243152) is 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline.

What is the SMILES notation for 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?

The canonical SMILES for 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline is COc1ccc([C@@H](C)NC/C=C/c2c[nH]c3nccc(-c4cccc(N(C)C)c4)c23)cc1OC.

What is the InChIKey of 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?

The InChIKey is CLNGTOIWBOKSNQ-QRBZPYHOSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19(20-11-12-25(33-4)26(17-20)34-5)29-14-7-9-22-18-31-28-27(22)24(13-15-30-28)21-8-6-10-23(16-21)32(2)3/h6-13,15-19,29H,14H2,1-5H3,(H,30,31)/b9-7+/t19-/m1/s1.

What are the key properties of 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?

3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline has a molecular weight of 456.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 167243152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).