benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine

C31H32N4O2S — CID 123190912

IUPACbenzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C)C3)c2c1)c1ccco1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/C19H21N3O.C12H11NOS/c1-22-7-6-14(12-22)16-11-21-18-5-4-13(9-15(16)18)10-17(20)19-3-2-8-23-19;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10/h2-5,8-9,11,14,20-21H,6-7,10,12H2,1H3;1-8,13H,9H2/b20-17-;13-12-
InChIKeyYZDDQAOCLZKJBR-FMFHVQRQSA-N
MW524.69 g/mol
LogP7.33
Rot. Bonds7

About benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine

benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine (PubChem CID 123190912) has the molecular formula C31H32N4O2S and a molecular weight of 524.69 g/mol. Its IUPAC name is benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine.

Molecular Properties

Compound Namebenzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine
PubChem CID123190912
Molecular FormulaC31H32N4O2S
Molecular Weight524.69 g/mol
Exact Mass524.22
IUPAC Namebenzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C)C3)c2c1)c1ccco1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/C19H21N3O.C12H11NOS/c1-22-7-6-14(12-22)16-11-21-18-5-4-13(9-15(16)18)10-17(20)19-3-2-8-23-19;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10/h2-5,8-9,11,14,20-21H,6-7,10,12H2,1H3;1-8,13H,9H2/b20-17-;13-12-
InChIKeyYZDDQAOCLZKJBR-FMFHVQRQSA-N
XLogP7.33
TPSA93.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 11751896
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647568
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(4,5-dimethylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647569
(3E)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 25023776
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11416598
(E)-3-(furan-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 1977563
3-[furan-2-yl(1H-indol-3-yl)methyl]-1H-indole
CID 11370382
(E)-3-(furan-2-yl)-N-(1H-indol-7-ylmethyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137649947
5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 49830601
4-(1-benzofuran-2-yl)-2-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145963209
(E)-1-[4-(furan-3-yl)phenyl]-3-(1H-indol-3-yl)prop-2-en-1-one
CID 162646506
3-[[4-[2-(furan-2-yl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
CID 23370147

Frequently Asked Questions

What is the IUPAC name of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine?
The IUPAC name of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine (CID 123190912) is benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine.
What is the SMILES notation for benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine?
The canonical SMILES for benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine is [H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C)C3)c2c1)c1ccco1.[H]/N=C(\SCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine?
The InChIKey is YZDDQAOCLZKJBR-FMFHVQRQSA-N. The full InChI is InChI=1S/C19H21N3O.C12H11NOS/c1-22-7-6-14(12-22)16-11-21-18-5-4-13(9-15(16)18)10-17(20)19-3-2-8-23-19;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10/h2-5,8-9,11,14,20-21H,6-7,10,12H2,1H3;1-8,13H,9H2/b20-17-;13-12-.
What are the key properties of benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine?
benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine has a molecular weight of 524.69 g/mol, XLogP of 7.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine is sourced from PubChem (CID 123190912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).