(3E,5E)-N-(4,4-dimethylpent-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

C33H34N6 — CID 145252595

About (3E,5E)-N-(4,4-dimethylpent-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-(4,4-dimethylpent-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 145252595) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is (3E,5E)-N-(4,4-dimethylpent-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-(4,4-dimethylpent-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: 145252595
• Molecular Formula: C33H34N6
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.28
• IUPAC Name: (3E,5E)-N-(4,4-dimethylpent-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(C)(C)C
• InChI: InChI=1S/C33H34N6/c1-7-22(15-25(8-2)36-21(3)18-33(4,5)6)24-9-10-29-27(16-24)32(39-38-29)30-17-26-28(19-35-20-31(26)37-30)23-11-13-34-14-12-23/h7-17,19-20,36-37H,2-3,18H2,1,4-6H3,(H,38,39)/b22-7+,25-15+
• InChIKey: HGUMQDAPTYLXMI-KSAWMUIHSA-N
• XLogP: 8.18
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	8.18
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-(4,4-dimethylpent-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-(4,4-dimethylpent-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 145252595) is (3E,5E)-N-(4,4-dimethylpent-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-(4,4-dimethylpent-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-(4,4-dimethylpent-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(C)(C)C.

What is the InChIKey of (3E,5E)-N-(4,4-dimethylpent-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 HGUMQDAPTYLXMI-KSAWMUIHSA-N. The full InChI is InChI=1S/C33H34N6/c1-7-22(15-25(8-2)36-21(3)18-33(4,5)6)24-9-10-29-27(16-24)32(39-38-29)30-17-26-28(19-35-20-31(26)37-30)23-11-13-34-14-12-23/h7-17,19-20,36-37H,2-3,18H2,1,4-6H3,(H,38,39)/b22-7+,25-15+.

What are the key properties of (3E,5E)-N-(4,4-dimethylpent-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-(4,4-dimethylpent-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 514.68 g/mol, XLogP of 8.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(4,4-dimethylpent-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 145252595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).