2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate

C53H60N4O8 — CID 158336807

About 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate

2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate (PubChem CID 158336807) has the molecular formula C53H60N4O8 and a molecular weight of 881.08 g/mol. Its IUPAC name is 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
• PubChem CID: 158336807
• Molecular Formula: C53H60N4O8
• Molecular Weight: 881.08 g/mol
• Exact Mass: 880.44
• IUPAC Name: 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(CN)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
• InChI: InChI=1S/C29H34N2O5.C24H26N2O3/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;1-23(2,13-25)21-11-16-9-15(3-5-18(16)26-21)10-22(27)24(7-8-24)17-4-6-19-20(12-17)29-14-28-19/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);3-6,9,11-12,26H,7-8,10,13-14,25H2,1-2H3
• InChIKey: GQRJZEZKKUGYPD-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 166.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.08
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

The IUPAC name of 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate (CID 158336807) is 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate.

What is the SMILES notation for 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

The canonical SMILES for 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(CN)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.

What is the InChIKey of 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

The InChIKey is GQRJZEZKKUGYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5.C24H26N2O3/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;1-23(2,13-25)21-11-16-9-15(3-5-18(16)26-21)10-22(27)24(7-8-24)17-4-6-19-20(12-17)29-14-28-19/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);3-6,9,11-12,26H,7-8,10,13-14,25H2,1-2H3.

What are the key properties of 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate?

2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 881.08 g/mol, XLogP of 9.52, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 158336807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).