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

C30H34N4O4 — CID 166513080

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

(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 166513080) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-[4-[2-(dimethylamino)ethoxy]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-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• PubChem CID: 166513080
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
• SMILES: COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3nccc(-c4ccc(OCCN(C)C)cc4)c23)cc1OC
• InChI: InChI=1S/C30H34N4O4/c1-20(22-8-12-26(36-4)27(18-22)37-5)33-28(35)13-9-23-19-32-30-29(23)25(14-15-31-30)21-6-10-24(11-7-21)38-17-16-34(2)3/h6-15,18-20H,16-17H2,1-5H3,(H,31,32)(H,33,35)/b13-9+/t20-/m1/s1
• InChIKey: AUNBWRCDGVNILP-CWUFLNSKSA-N
• XLogP: 5.08
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[4-[2-(dimethylamino)ethoxy]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-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 166513080) is (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-[4-[2-(dimethylamino)ethoxy]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-[4-[4-[2-(dimethylamino)ethoxy]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-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3nccc(-c4ccc(OCCN(C)C)cc4)c23)cc1OC.

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

The InChIKey is AUNBWRCDGVNILP-CWUFLNSKSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-20(22-8-12-26(36-4)27(18-22)37-5)33-28(35)13-9-23-19-32-30-29(23)25(14-15-31-30)21-6-10-24(11-7-21)38-17-16-34(2)3/h6-15,18-20H,16-17H2,1-5H3,(H,31,32)(H,33,35)/b13-9+/t20-/m1/s1.

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

(E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 514.63 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 166513080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).