5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole

C34H39N3S — CID 145253723

About 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole

5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole (PubChem CID 145253723) has the molecular formula C34H39N3S and a molecular weight of 521.77 g/mol. Its IUPAC name is 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole.

Molecular Properties

• Compound Name: 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole
• PubChem CID: 145253723
• Molecular Formula: C34H39N3S
• Molecular Weight: 521.77 g/mol
• Exact Mass: 521.29
• IUPAC Name: 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole
• SMILES: C=C/C=C(/c1cccs1)c1cc(-c2n[nH]c3c2=CC(C(/C=C(\C=C)CC2CCCCC2)=C/C)CC=3)[nH]c1C
• InChI: InChI=1S/C34H39N3S/c1-5-12-28(33-15-11-18-38-33)29-22-32(35-23(29)4)34-30-21-27(16-17-31(30)36-37-34)26(7-3)20-24(6-2)19-25-13-9-8-10-14-25/h5-7,11-12,15,17-18,20-22,25,27,35-36H,1-2,8-10,13-14,16,19H2,3-4H3/b24-20+,26-7+,28-12+
• InChIKey: VMKDJCHWPGJXOI-BNJOPKSKSA-N
• XLogP: 8.00
• TPSA: 44.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.77
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole?

The IUPAC name of 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole (CID 145253723) is 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole.

What is the SMILES notation for 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole?

The canonical SMILES for 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole is C=C/C=C(/c1cccs1)c1cc(-c2n[nH]c3c2=CC(C(/C=C(\C=C)CC2CCCCC2)=C/C)CC=3)[nH]c1C.

What is the InChIKey of 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole?

The InChIKey is VMKDJCHWPGJXOI-BNJOPKSKSA-N. The full InChI is InChI=1S/C34H39N3S/c1-5-12-28(33-15-11-18-38-33)29-22-32(35-23(29)4)34-30-21-27(16-17-31(30)36-37-34)26(7-3)20-24(6-2)19-25-13-9-8-10-14-25/h5-7,11-12,15,17-18,20-22,25,27,35-36H,1-2,8-10,13-14,16,19H2,3-4H3/b24-20+,26-7+,28-12+.

What are the key properties of 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole?

5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole has a molecular weight of 521.77 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2Z,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5,6-dihydro-1H-indazole is sourced from PubChem (CID 145253723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).