1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate

C31H38N5O7P — CID 135238418

About 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate

1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate (PubChem CID 135238418) has the molecular formula C31H38N5O7P and a molecular weight of 623.65 g/mol. Its IUPAC name is 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate
• PubChem CID: 135238418
• Molecular Formula: C31H38N5O7P
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.25
• IUPAC Name: 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate
• SMILES: CCOP(=O)(O)OC(C)n1cc(-c2ccnc(OC)c2)c2cc(-c3cc(OC)cc(N(C)C(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C31H38N5O7P/c1-8-42-44(38,39)43-21(2)36-20-28(22-11-12-32-29(17-22)41-7)27-16-24(19-33-31(27)36)23-14-25(18-26(15-23)40-6)35(5)30(37)10-9-13-34(3)4/h9-12,14-21H,8,13H2,1-7H3,(H,38,39)/b10-9+
• InChIKey: OFHJVXGMMMEAJB-MDZDMXLPSA-N
• XLogP: 5.54
• TPSA: 128.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

The IUPAC name of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate (CID 135238418) is 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate.

What is the SMILES notation for 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

The canonical SMILES for 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate is CCOP(=O)(O)OC(C)n1cc(-c2ccnc(OC)c2)c2cc(-c3cc(OC)cc(N(C)C(=O)/C=C/CN(C)C)c3)cnc21.

What is the InChIKey of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

The InChIKey is OFHJVXGMMMEAJB-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H38N5O7P/c1-8-42-44(38,39)43-21(2)36-20-28(22-11-12-32-29(17-22)41-7)27-16-24(19-33-31(27)36)23-14-25(18-26(15-23)40-6)35(5)30(37)10-9-13-34(3)4/h9-12,14-21H,8,13H2,1-7H3,(H,38,39)/b10-9+.

What are the key properties of 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate?

1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate has a molecular weight of 623.65 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate is sourced from PubChem (CID 135238418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).