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

C24H35ClN6O — CID 162651780

IUPAC(2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3c(ccn3CCCCCCCCC)c2)no1
InChIInChI=1S/C24H34N6O.ClH/c1-2-3-4-5-6-7-8-14-29-16-13-18-17-19(11-12-20(18)29)22-27-23(31-28-22)21-10-9-15-30(21)24(25)26;/h11-13,16-17,21H,2-10,14-15H2,1H3,(H3,25,26);1H/t21-;/m0./s1
InChIKeyLOKVKOGTMPSITM-BOXHHOBZSA-N
MW459.04 g/mol
LogP5.89
Rot. Bonds10

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

(2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 162651780) has the molecular formula C24H35ClN6O and a molecular weight of 459.04 g/mol. Its IUPAC name is (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID162651780
Molecular FormulaC24H35ClN6O
Molecular Weight459.04 g/mol
Exact Mass458.26
IUPAC Name(2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3c(ccn3CCCCCCCCC)c2)no1
InChIInChI=1S/C24H34N6O.ClH/c1-2-3-4-5-6-7-8-14-29-16-13-18-17-19(11-12-20(18)29)22-27-23(31-28-22)21-10-9-15-30(21)24(25)26;/h11-13,16-17,21H,2-10,14-15H2,1H3,(H3,25,26);1H/t21-;/m0./s1
InChIKeyLOKVKOGTMPSITM-BOXHHOBZSA-N
XLogP5.89
TPSA96.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 55.89
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-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 162651780) is (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3c(ccn3CCCCCCCCC)c2)no1.
What is the InChIKey of (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is LOKVKOGTMPSITM-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H34N6O.ClH/c1-2-3-4-5-6-7-8-14-29-16-13-18-17-19(11-12-20(18)29)22-27-23(31-28-22)21-10-9-15-30(21)24(25)26;/h11-13,16-17,21H,2-10,14-15H2,1H3,(H3,25,26);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 459.04 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162651780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).