tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate

C29H33N4O7P — CID 135238240

About tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate

tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate (PubChem CID 135238240) has the molecular formula C29H33N4O7P and a molecular weight of 580.58 g/mol. Its IUPAC name is tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
• PubChem CID: 135238240
• Molecular Formula: C29H33N4O7P
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.21
• IUPAC Name: tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3C(C)OP(=O)(O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H33N4O7P/c1-8-26(34)32-22-11-20(12-23(15-22)37-6)21-13-24-25(19-9-10-30-27(14-19)38-7)17-33(28(24)31-16-21)18(2)39-41(35,36)40-29(3,4)5/h8-18H,1H2,2-7H3,(H,32,34)(H,35,36)
• InChIKey: ZTCOQKYZVOOWJV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 134.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate?

The IUPAC name of tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate (CID 135238240) is tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate.

What is the SMILES notation for tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate?

The canonical SMILES for tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3C(C)OP(=O)(O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate?

The InChIKey is ZTCOQKYZVOOWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N4O7P/c1-8-26(34)32-22-11-20(12-23(15-22)37-6)21-13-24-25(19-9-10-30-27(14-19)38-7)17-33(28(24)31-16-21)18(2)39-41(35,36)40-29(3,4)5/h8-18H,1H2,2-7H3,(H,32,34)(H,35,36).

What are the key properties of tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate?

tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate has a molecular weight of 580.58 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 135238240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).