tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate

C31H42F3N3O3 — CID 171840471

About tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate

tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate (PubChem CID 171840471) has the molecular formula C31H42F3N3O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 171840471
• Molecular Formula: C31H42F3N3O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.32
• IUPAC Name: tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate
• SMILES: C=C/C(=C\C=C(C)C)C1CN(CCC(F)(F)F)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42F3N3O3/c1-9-23(11-10-21(2)3)26-20-35(15-13-31(32,33)34)16-17-36(26)19-25-24-12-14-37(29(38)40-30(5,6)7)28(24)22(4)18-27(25)39-8/h9-12,14,18,26H,1,13,15-17,19-20H2,2-8H3/b23-11+
• InChIKey: LEHBKVOBVWRVIP-FOKLQQMPSA-N
• XLogP: 7.26
• TPSA: 46.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate (CID 171840471) is tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate is C=C/C(=C\C=C(C)C)C1CN(CCC(F)(F)F)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is LEHBKVOBVWRVIP-FOKLQQMPSA-N. The full InChI is InChI=1S/C31H42F3N3O3/c1-9-23(11-10-21(2)3)26-20-35(15-13-31(32,33)34)16-17-36(26)19-25-24-12-14-37(29(38)40-30(5,6)7)28(24)22(4)18-27(25)39-8/h9-12,14,18,26H,1,13,15-17,19-20H2,2-8H3/b23-11+.

What are the key properties of tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 171840471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).