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

C30H33N5O5 — CID 135237952

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

[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 135237952) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
• PubChem CID: 135237952
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)[C@@H](N)CC(C)C)c1
• InChI: InChI=1S/C30H33N5O5/c1-6-27(36)34-22-10-20(11-23(14-22)38-4)21-12-24-25(19-7-8-32-28(13-19)39-5)16-35(29(24)33-15-21)17-40-30(37)26(31)9-18(2)3/h6-8,10-16,18,26H,1,9,17,31H2,2-5H3,(H,34,36)/t26-/m0/s1
• InChIKey: QMCOAEZXRKSBKH-SANMLTNESA-N
• XLogP: 4.78
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 135237952) is [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.

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

The canonical SMILES for [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)[C@@H](N)CC(C)C)c1.

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

The InChIKey is QMCOAEZXRKSBKH-SANMLTNESA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-27(36)34-22-10-20(11-23(14-22)38-4)21-12-24-25(19-7-8-32-28(13-19)39-5)16-35(29(24)33-15-21)17-40-30(37)26(31)9-18(2)3/h6-8,10-16,18,26H,1,9,17,31H2,2-5H3,(H,34,36)/t26-/m0/s1.

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

[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 543.62 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 135237952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).