tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate

C29H32N4O4 — CID 153493276

About tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 153493276) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 153493276
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: Cc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CC(=O)OC(C)(C)C)Cc3ccccc3C2)o1
• InChI: InChI=1S/C29H32N4O4/c1-18-32-33-26(36-18)24(13-21-17-30-23-12-8-7-11-22(21)23)31-27(35)29(16-25(34)37-28(2,3)4)14-19-9-5-6-10-20(19)15-29/h5-12,17,24,30H,13-16H2,1-4H3,(H,31,35)/t24-/m0/s1
• InChIKey: SISJIHREQFLKNM-DEOSSOPVSA-N
• XLogP: 4.78
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 153493276) is tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate is Cc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CC(=O)OC(C)(C)C)Cc3ccccc3C2)o1.

What is the InChIKey of tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is SISJIHREQFLKNM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-18-32-33-26(36-18)24(13-21-17-30-23-12-8-7-11-22(21)23)31-27(35)29(16-25(34)37-28(2,3)4)14-19-9-5-6-10-20(19)15-29/h5-12,17,24,30H,13-16H2,1-4H3,(H,31,35)/t24-/m0/s1.

What are the key properties of tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 500.60 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[(1S)-2-(1H-indol-3-yl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 153493276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).