tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate

C20H24N4O3 — CID 95899211

IUPACtert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1noc(Cc2c[nH]c3ccccc23)n1)C1CC1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)26-19(25)23-17(12-8-9-12)18-22-16(27-24-18)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,17,21H,8-10H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyPUEDKIPEDYBMJB-KRWDZBQOSA-N
MW368.44 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate

tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 95899211) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID95899211
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nametert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1noc(Cc2c[nH]c3ccccc23)n1)C1CC1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)26-19(25)23-17(12-8-9-12)18-22-16(27-24-18)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,17,21H,8-10H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyPUEDKIPEDYBMJB-KRWDZBQOSA-N
XLogP4.12
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 95899211) is tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1noc(Cc2c[nH]c3ccccc23)n1)C1CC1.
What is the InChIKey of tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is PUEDKIPEDYBMJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)26-19(25)23-17(12-8-9-12)18-22-16(27-24-18)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,17,21H,8-10H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 368.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-cyclopropyl-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 95899211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).