2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

C27H24N4S — CID 145253722

About 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 145253722) has the molecular formula C27H24N4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 145253722
• Molecular Formula: C27H24N4S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.17
• IUPAC Name: 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: C=C/C(C)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)ccnc4[nH]3)c2c1
• InChI: InChI=1S/C27H24N4S/c1-5-16(3)13-18(6-2)19-8-9-23-22(14-19)26(31-30-23)24-15-21-20(11-12-28-27(21)29-24)25-10-7-17(4)32-25/h5-15H,1H2,2-4H3,(H,28,29)(H,30,31)/b16-13-,18-6+
• InChIKey: IBPNBWRRFQCVCC-NMDRSPQDSA-N
• XLogP: 7.68
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 145253722) is 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is C=C/C(C)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)ccnc4[nH]3)c2c1.

What is the InChIKey of 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is IBPNBWRRFQCVCC-NMDRSPQDSA-N. The full InChI is InChI=1S/C27H24N4S/c1-5-16(3)13-18(6-2)19-8-9-23-22(14-19)26(31-30-23)24-15-21-20(11-12-28-27(21)29-24)25-10-7-17(4)32-25/h5-15H,1H2,2-4H3,(H,28,29)(H,30,31)/b16-13-,18-6+.

What are the key properties of 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?

2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 436.58 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 145253722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).