tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

C36H61F2N3O3 — CID 171840286

About tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (PubChem CID 171840286) has the molecular formula C36H61F2N3O3 and a molecular weight of 621.90 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
• PubChem CID: 171840286
• Molecular Formula: C36H61F2N3O3
• Molecular Weight: 621.90 g/mol
• Exact Mass: 621.47
• IUPAC Name: tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
• SMILES: C/C=C(\C=C/C(C)C)C1CN(CC(F)F)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C.CC.CC.CC
• InChI: InChI=1S/C30H43F2N3O3.3C2H6/c1-9-22(11-10-20(2)3)25-18-33(19-27(31)32)14-15-34(25)17-24-23-12-13-35(29(36)38-30(5,6)7)28(23)21(4)16-26(24)37-8;3*1-2/h9-13,16,20,25,27H,14-15,17-19H2,1-8H3;3*1-2H3/b11-10-,22-9+
• InChIKey: ZBGBAIFMQHNEIL-LKIRKROVSA-N
• XLogP: 9.73
• TPSA: 46.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	9.73
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 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (CID 171840286) is tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is C/C=C(\C=C/C(C)C)C1CN(CC(F)F)CCN1Cc1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C.CC.CC.CC.

What is the InChIKey of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The InChIKey is ZBGBAIFMQHNEIL-LKIRKROVSA-N. The full InChI is InChI=1S/C30H43F2N3O3.3C2H6/c1-9-22(11-10-20(2)3)25-18-33(19-27(31)32)14-15-34(25)17-24-23-12-13-35(29(36)38-30(5,6)7)28(23)21(4)16-26(24)37-8;3*1-2/h9-13,16,20,25,27H,14-15,17-19H2,1-8H3;3*1-2H3/b11-10-,22-9+;;;.

What are the key properties of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane has a molecular weight of 621.90 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is sourced from PubChem (CID 171840286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).