2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine

C33H40N6 — CID 145252238

About 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine

2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine (PubChem CID 145252238) has the molecular formula C33H40N6 and a molecular weight of 520.73 g/mol. Its IUPAC name is 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
• PubChem CID: 145252238
• Molecular Formula: C33H40N6
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.33
• IUPAC Name: 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(N5CCN(C)CC5)nccc4[nH]3)c2c1)CC1CCCCC1
• InChI: InChI=1S/C33H40N6/c1-4-23(19-24-9-7-6-8-10-24)20-25(5-2)26-11-12-30-27(21-26)32(37-36-30)31-22-28-29(35-31)13-14-34-33(28)39-17-15-38(3)16-18-39/h4-5,11-14,20-22,24,35H,1,6-10,15-19H2,2-3H3,(H,36,37)/b23-20+,25-5+
• InChIKey: XVSPAVVFHYPEGY-QVICVJGHSA-N
• XLogP: 7.34
• TPSA: 63.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.73
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
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 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine?

The IUPAC name of 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine (CID 145252238) is 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine.

What is the SMILES notation for 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine?

The canonical SMILES for 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(N5CCN(C)CC5)nccc4[nH]3)c2c1)CC1CCCCC1.

What is the InChIKey of 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine?

The InChIKey is XVSPAVVFHYPEGY-QVICVJGHSA-N. The full InChI is InChI=1S/C33H40N6/c1-4-23(19-24-9-7-6-8-10-24)20-25(5-2)26-11-12-30-27(21-26)32(37-36-30)31-22-28-29(35-31)13-14-34-33(28)39-17-15-38(3)16-18-39/h4-5,11-14,20-22,24,35H,1,6-10,15-19H2,2-3H3,(H,36,37)/b23-20+,25-5+.

What are the key properties of 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine?

2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 520.73 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 145252238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).