tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

C33H47N3O6 — CID 176939892

About tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (PubChem CID 176939892) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
• PubChem CID: 176939892
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
• SMILES: CC.CCOC1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C(c2ccc(C(=O)OC)c(N)c2)C1
• InChI: InChI=1S/C31H41N3O6.C2H6/c1-8-39-21-11-13-33(26(17-21)20-9-10-23(25(32)16-20)29(35)38-7)18-24-22-12-14-34(30(36)40-31(3,4)5)28(22)19(2)15-27(24)37-6;1-2/h9-10,12,14-16,21,26H,8,11,13,17-18,32H2,1-7H3;1-2H3
• InChIKey: KBNSTFLEYPYJLL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (CID 176939892) is tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is CC.CCOC1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C(c2ccc(C(=O)OC)c(N)c2)C1.

What is the InChIKey of tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

The InChIKey is KBNSTFLEYPYJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6.C2H6/c1-8-39-21-11-13-33(26(17-21)20-9-10-23(25(32)16-20)29(35)38-7)18-24-22-12-14-34(30(36)40-31(3,4)5)28(22)19(2)15-27(24)37-6;1-2/h9-10,12,14-16,21,26H,8,11,13,17-18,32H2,1-7H3;1-2H3.

What are the key properties of tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?

tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane has a molecular weight of 581.75 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is sourced from PubChem (CID 176939892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).