(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C25H37ClN6O — CID 162664253

IUPAC(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3c(ccn3CCCCCCCCCC)c2)no1
InChIInChI=1S/C25H36N6O.ClH/c1-2-3-4-5-6-7-8-9-15-30-17-14-19-18-20(12-13-21(19)30)23-28-24(32-29-23)22-11-10-16-31(22)25(26)27;/h12-14,17-18,22H,2-11,15-16H2,1H3,(H3,26,27);1H/t22-;/m0./s1
InChIKeyBKOYVXHTMTUCQE-FTBISJDPSA-N
MW473.07 g/mol
LogP6.28
Rot. Bonds11

About (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 162664253) has the molecular formula C25H37ClN6O and a molecular weight of 473.07 g/mol. Its IUPAC name is (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID162664253
Molecular FormulaC25H37ClN6O
Molecular Weight473.07 g/mol
Exact Mass472.27
IUPAC Name(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3c(ccn3CCCCCCCCCC)c2)no1
InChIInChI=1S/C25H36N6O.ClH/c1-2-3-4-5-6-7-8-9-15-30-17-14-19-18-20(12-13-21(19)30)23-28-24(32-29-23)22-11-10-16-31(22)25(26)27;/h12-14,17-18,22H,2-11,15-16H2,1H3,(H3,26,27);1H/t22-;/m0./s1
InChIKeyBKOYVXHTMTUCQE-FTBISJDPSA-N
XLogP6.28
TPSA96.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.07
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 162664253) is (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3c(ccn3CCCCCCCCCC)c2)no1.
What is the InChIKey of (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is BKOYVXHTMTUCQE-FTBISJDPSA-N. The full InChI is InChI=1S/C25H36N6O.ClH/c1-2-3-4-5-6-7-8-9-15-30-17-14-19-18-20(12-13-21(19)30)23-28-24(32-29-23)22-11-10-16-31(22)25(26)27;/h12-14,17-18,22H,2-11,15-16H2,1H3,(H3,26,27);1H/t22-;/m0./s1.
What are the key properties of (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 473.07 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162664253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).