(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C27H27N3O3S — CID 166529208

About (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 166529208) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• PubChem CID: 166529208
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• SMILES: COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3ncc(-c4cccc(SC)c4)cc23)cc1OC
• InChI: InChI=1S/C27H27N3O3S/c1-17(18-8-10-24(32-2)25(14-18)33-3)30-26(31)11-9-20-15-28-27-23(20)13-21(16-29-27)19-6-5-7-22(12-19)34-4/h5-17H,1-4H3,(H,28,29)(H,30,31)/b11-9+/t17-/m1/s1
• InChIKey: NTTMZYSKLSCJIJ-QXLXQBSBSA-N
• XLogP: 5.86
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 166529208) is (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3ncc(-c4cccc(SC)c4)cc23)cc1OC.

What is the InChIKey of (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

The InChIKey is NTTMZYSKLSCJIJ-QXLXQBSBSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17(18-8-10-24(32-2)25(14-18)33-3)30-26(31)11-9-20-15-28-27-23(20)13-21(16-29-27)19-6-5-7-22(12-19)34-4/h5-17H,1-4H3,(H,28,29)(H,30,31)/b11-9+/t17-/m1/s1.

What are the key properties of (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?

(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 473.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 166529208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).