(3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid

C26H32F3N3O3 — CID 166460826

About (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid

(3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid (PubChem CID 166460826) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid.

Molecular Properties

• Compound Name: (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid
• PubChem CID: 166460826
• Molecular Formula: C26H32F3N3O3
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.24
• IUPAC Name: (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid
• SMILES: C=C(/C=C\C(=C/C)C1CN(CCC(F)(F)F)CCN1Cc1c(OC)cc(C)c2[nH]ccc12)C(=O)O
• InChI: InChI=1S/C26H32F3N3O3/c1-5-19(7-6-17(2)25(33)34)22-16-31(11-9-26(27,28)29)12-13-32(22)15-21-20-8-10-30-24(20)18(3)14-23(21)35-4/h5-8,10,14,22,30H,2,9,11-13,15-16H2,1,3-4H3,(H,33,34)/b7-6-,19-5+
• InChIKey: AXYKDMSQCKMMBW-QAMTYVMHSA-N
• XLogP: 5.07
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid?

The IUPAC name of (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid (CID 166460826) is (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid.

What is the SMILES notation for (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid?

The canonical SMILES for (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid is C=C(/C=C\C(=C/C)C1CN(CCC(F)(F)F)CCN1Cc1c(OC)cc(C)c2[nH]ccc12)C(=O)O.

What is the InChIKey of (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid?

The InChIKey is AXYKDMSQCKMMBW-QAMTYVMHSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-5-19(7-6-17(2)25(33)34)22-16-31(11-9-26(27,28)29)12-13-32(22)15-21-20-8-10-30-24(20)18(3)14-23(21)35-4/h5-8,10,14,22,30H,2,9,11-13,15-16H2,1,3-4H3,(H,33,34)/b7-6-,19-5+.

What are the key properties of (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid?

(3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid has a molecular weight of 491.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-5-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]-2-methylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 166460826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).