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

C29H27N5O3 — CID 166512938

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

(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-[3-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 166512938) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-[3-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• PubChem CID: 166512938
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-[3-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• SMILES: COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3ncc(-c4cccc(-c5ncc[nH]5)c4)cc23)cc1OC
• InChI: InChI=1S/C29H27N5O3/c1-18(19-7-9-25(36-2)26(15-19)37-3)34-27(35)10-8-22-16-32-29-24(22)14-23(17-33-29)20-5-4-6-21(13-20)28-30-11-12-31-28/h4-18H,1-3H3,(H,30,31)(H,32,33)(H,34,35)/b10-8+/t18-/m1/s1
• InChIKey: UFZVOIGSXGXATM-XSFOEPMVSA-N
• XLogP: 5.53
• TPSA: 104.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 166512938) is (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-[3-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3ncc(-c4cccc(-c5ncc[nH]5)c4)cc23)cc1OC.

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

The InChIKey is UFZVOIGSXGXATM-XSFOEPMVSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-18(19-7-9-25(36-2)26(15-19)37-3)34-27(35)10-8-22-16-32-29-24(22)14-23(17-33-29)20-5-4-6-21(13-20)28-30-11-12-31-28/h4-18H,1-3H3,(H,30,31)(H,32,33)(H,34,35)/b10-8+/t18-/m1/s1.

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

(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-[3-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 493.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 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-(1H-imidazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 166512938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).