[(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone

C23H25N5O — CID 145005720

About [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone

[(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone (PubChem CID 145005720) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone
• PubChem CID: 145005720
• Molecular Formula: C23H25N5O
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.21
• IUPAC Name: [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone
• SMILES: [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2C[C@H](C)N(C(=O)c3ccccc3)C2)n1
• InChI: InChI=1S/C23H25N5O/c1-16-11-17(15-28(16)23(29)18-5-3-2-4-6-18)14-27-10-9-21-22(27)8-7-20(26-21)19(12-24)13-25/h2-10,12-13,16-17,24H,11,14-15,25H2,1H3/b19-13+,24-12+/t16-,17?/m0/s1
• InChIKey: KIGCLGUIAHYWIY-XOBKVHKFSA-N
• XLogP: 3.54
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone?

The IUPAC name of [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone (CID 145005720) is [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone.

What is the SMILES notation for [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone?

The canonical SMILES for [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone is [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2C[C@H](C)N(C(=O)c3ccccc3)C2)n1.

What is the InChIKey of [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone?

The InChIKey is KIGCLGUIAHYWIY-XOBKVHKFSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-11-17(15-28(16)23(29)18-5-3-2-4-6-18)14-27-10-9-21-22(27)8-7-20(26-21)19(12-24)13-25/h2-10,12-13,16-17,24H,11,14-15,25H2,1H3/b19-13+,24-12+/t16-,17?/m0/s1.

What are the key properties of [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone?

[(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone has a molecular weight of 387.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 145005720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).