[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate

C29H31N5O4 — CID 135237784

About [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate

[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (PubChem CID 135237784) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• PubChem CID: 135237784
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)C(N)CC(C)C)c1
• InChI: InChI=1S/C29H31N5O4/c1-5-26(35)33-22-8-6-7-19(12-22)21-13-23-24(20-9-10-31-27(14-20)37-4)16-34(28(23)32-15-21)17-38-29(36)25(30)11-18(2)3/h5-10,12-16,18,25H,1,11,17,30H2,2-4H3,(H,33,35)
• InChIKey: SXMVNOIUAFFMPJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The IUPAC name of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (CID 135237784) is [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

What is the SMILES notation for [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The canonical SMILES for [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)C(N)CC(C)C)c1.

What is the InChIKey of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The InChIKey is SXMVNOIUAFFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-5-26(35)33-22-8-6-7-19(12-22)21-13-23-24(20-9-10-31-27(14-20)37-4)16-34(28(23)32-15-21)17-38-29(36)25(30)11-18(2)3/h5-10,12-16,18,25H,1,11,17,30H2,2-4H3,(H,33,35).

What are the key properties of [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate has a molecular weight of 513.60 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135237784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).