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

C30H33N5 — CID 145252773

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

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145252773) has the molecular formula C30H33N5 and a molecular weight of 463.63 g/mol. Its IUPAC name is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(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-(3-cyclohexylprop-1-en-2-yl)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145252773
• Molecular Formula: C30H33N5
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.27
• IUPAC Name: (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(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(-c3cc4ccncc4[nH]3)c2c1)NC(=C)CC1CCCCC1
• InChI: InChI=1S/C30H33N5/c1-4-22(16-25(5-2)32-20(3)15-21-9-7-6-8-10-21)23-11-12-27-26(17-23)30(35-34-27)28-18-24-13-14-31-19-29(24)33-28/h4-5,11-14,16-19,21,32-33H,2-3,6-10,15H2,1H3,(H,34,35)/b22-4+,25-16+
• InChIKey: YQCGLVLJJDELPQ-SXAUBVIASA-N
• XLogP: 7.65
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
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 (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(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-(3-cyclohexylprop-1-en-2-yl)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145252773) is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(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-(3-cyclohexylprop-1-en-2-yl)-5-[3-(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-(3-cyclohexylprop-1-en-2-yl)-5-[3-(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(-c3cc4ccncc4[nH]3)c2c1)NC(=C)CC1CCCCC1.

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

The InChIKey is YQCGLVLJJDELPQ-SXAUBVIASA-N. The full InChI is InChI=1S/C30H33N5/c1-4-22(16-25(5-2)32-20(3)15-21-9-7-6-8-10-21)23-11-12-27-26(17-23)30(35-34-27)28-18-24-13-14-31-19-29(24)33-28/h4-5,11-14,16-19,21,32-33H,2-3,6-10,15H2,1H3,(H,34,35)/b22-4+,25-16+.

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

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 463.63 g/mol, XLogP of 7.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145252773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).