3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C29H32N6S — CID 144667664

About 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 144667664) has the molecular formula C29H32N6S and a molecular weight of 496.68 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• PubChem CID: 144667664
• Molecular Formula: C29H32N6S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• SMILES: C=C/C=C(C(/C)=C/SC)\c1nc(-c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C29H32N6S/c1-5-8-24(19(2)18-36-4)27-20(3)31-29(32-27)28-25-14-22(9-10-26(25)33-34-28)23-13-21(15-30-16-23)17-35-11-6-7-12-35/h5,8-10,13-16,18H,1,6-7,11-12,17H2,2-4H3,(H,31,32)(H,33,34)/b19-18+,24-8-
• InChIKey: URDAZNZDEPYQQD-WBNMWNDZSA-N
• XLogP: 6.76
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The IUPAC name of 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 144667664) is 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The canonical SMILES for 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is C=C/C=C(C(/C)=C/SC)\c1nc(-c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)[nH]c1C.

What is the InChIKey of 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The InChIKey is URDAZNZDEPYQQD-WBNMWNDZSA-N. The full InChI is InChI=1S/C29H32N6S/c1-5-8-24(19(2)18-36-4)27-20(3)31-29(32-27)28-25-14-22(9-10-26(25)33-34-28)23-13-21(15-30-16-23)17-35-11-6-7-12-35/h5,8-10,13-16,18H,1,6-7,11-12,17H2,2-4H3,(H,31,32)(H,33,34)/b19-18+,24-8-.

What are the key properties of 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 496.68 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 144667664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).