(3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C30H28N6 — CID 145252481

About (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145252481) has the molecular formula C30H28N6 and a molecular weight of 472.60 g/mol. Its IUPAC name is (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145252481
• Molecular Formula: C30H28N6
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24
• IUPAC Name: (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)cncc4[nH]3)c2c1)NC(=C)CC
• InChI: InChI=1S/C30H28N6/c1-5-19(4)33-23(7-3)14-20(6-2)22-8-9-27-25(15-22)30(36-35-27)28-16-24-26(17-32-18-29(24)34-28)21-10-12-31-13-11-21/h6-18,33-34H,3-5H2,1-2H3,(H,35,36)/b20-6+,23-14+
• InChIKey: NCUZEBVJSBPNND-WMXWVJTHSA-N
• XLogP: 7.15
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145252481) is (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)cncc4[nH]3)c2c1)NC(=C)CC.

What is the InChIKey of (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is NCUZEBVJSBPNND-WMXWVJTHSA-N. The full InChI is InChI=1S/C30H28N6/c1-5-19(4)33-23(7-3)14-20(6-2)22-8-9-27-25(15-22)30(36-35-27)28-16-24-26(17-32-18-29(24)34-28)21-10-12-31-13-11-21/h6-18,33-34H,3-5H2,1-2H3,(H,35,36)/b20-6+,23-14+.

What are the key properties of (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 472.60 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145252481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).