(Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one

C25H33N5O — CID 145005605

About (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one

(Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one (PubChem CID 145005605) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
• PubChem CID: 145005605
• Molecular Formula: C25H33N5O
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.27
• IUPAC Name: (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)CC(/C=C\C)=C/CC)C2)n1
• InChI: InChI=1S/C25H33N5O/c1-4-6-19(7-5-2)13-25(31)30-17-20(12-18(30)3)16-29-11-10-23-24(29)9-8-22(28-23)21(14-26)15-27/h4,6-11,14-15,18,20,26H,5,12-13,16-17,27H2,1-3H3/b6-4-,19-7+,21-15+,26-14+
• InChIKey: JYGSBCFATPTONL-UOYISQSGSA-N
• XLogP: 4.53
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one (CID 145005605) is (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one.

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

The canonical SMILES for (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one is [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)CC(/C=C\C)=C/CC)C2)n1.

What is the InChIKey of (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one?

The InChIKey is JYGSBCFATPTONL-UOYISQSGSA-N. The full InChI is InChI=1S/C25H33N5O/c1-4-6-19(7-5-2)13-25(31)30-17-20(12-18(30)3)16-29-11-10-23-24(29)9-8-22(28-23)21(14-26)15-27/h4,6-11,14-15,18,20,26H,5,12-13,16-17,27H2,1-3H3/b6-4-,19-7+,21-15+,26-14+.

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

(Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one has a molecular weight of 419.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one is sourced from PubChem (CID 145005605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).