2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane

C52H58N4O6 — CID 158172112

About 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane

2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane (PubChem CID 158172112) has the molecular formula C52H58N4O6 and a molecular weight of 835.06 g/mol. Its IUPAC name is 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane.

Molecular Properties

• Compound Name: 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane
• PubChem CID: 158172112
• Molecular Formula: C52H58N4O6
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.44
• IUPAC Name: 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane
• SMILES: C.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C#CN)c2[nH]1.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(CN)c2[nH]1
• InChI: InChI=1S/C26H26N2O3.C25H28N2O3.CH4/c1-25(2,3)22-13-18-11-16(10-17(6-9-27)24(18)28-22)12-23(29)26(7-8-26)19-4-5-20-21(14-19)31-15-30-20;1-24(2,3)21-11-16-8-15(9-17(13-26)23(16)27-21)10-22(28)25(6-7-25)18-4-5-19-20(12-18)30-14-29-19;/h4-5,10-11,13-14,28H,7-8,12,15,27H2,1-3H3;4-5,8-9,11-12,27H,6-7,10,13-14,26H2,1-3H3;1H4
• InChIKey: FXORZWYZWUXDRM-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 154.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane?

The IUPAC name of 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane (CID 158172112) is 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane.

What is the SMILES notation for 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane?

The canonical SMILES for 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane is C.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C#CN)c2[nH]1.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(CN)c2[nH]1.

What is the InChIKey of 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane?

The InChIKey is FXORZWYZWUXDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C25H28N2O3.CH4/c1-25(2,3)22-13-18-11-16(10-17(6-9-27)24(18)28-22)12-23(29)26(7-8-26)19-4-5-20-21(14-19)31-15-30-20;1-24(2,3)21-11-16-8-15(9-17(13-26)23(16)27-21)10-22(28)25(6-7-25)18-4-5-19-20(12-18)30-14-29-19;/h4-5,10-11,13-14,28H,7-8,12,15,27H2,1-3H3;4-5,8-9,11-12,27H,6-7,10,13-14,26H2,1-3H3;1H4.

What are the key properties of 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane?

2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane has a molecular weight of 835.06 g/mol, XLogP of 9.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane is sourced from PubChem (CID 158172112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).