tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate

About tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 6585613) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID	6585613
Molecular Formula	C21H26N4O3S
Molecular Weight	414.53 g/mol
Exact Mass	414.17
IUPAC Name	tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILES	C=C(C)CSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChI	InChI=1S/C21H26N4O3S/c1-13(2)12-29-20-25-24-18(27-20)17(23-19(26)28-21(3,4)5)10-14-11-22-16-9-7-6-8-15(14)16/h6-9,11,17,22H,1,10,12H2,2-5H3,(H,23,26)/t17-/m1/s1
InChIKey	UVDHFWAPNKXUHB-QGZVFWFLSA-N
XLogP	5.03
TPSA	93.04 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 6585613) is tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate is C=C(C)CSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?

The InChIKey is UVDHFWAPNKXUHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(2)12-29-20-25-24-18(27-20)17(23-19(26)28-21(3,4)5)10-14-11-22-16-9-7-6-8-15(14)16/h6-9,11,17,22H,1,10,12H2,2-5H3,(H,23,26)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate?

tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 414.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 6585613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).