5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide

C51H65IN10O9S2 — CID 159396242

IUPAC5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide
SMILESC.CCN1C(=O)Cc2cc(/N=C(\N)c3cccs3)ccc21.CCN1C(=O)Cc2cc(N)ccc21.CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.CCO.I.[H]/N=C(\C)SC
InChIInChI=1S/C15H15N3OS.2C10H10N2O3.C10H12N2O.C3H7NS.C2H6O.CH4.HI/c1-2-18-12-6-5-11(8-10(12)9-14(18)19)17-15(16)13-4-3-7-20-13;2*1-2-11-9-4-3-8(12(14)15)5-7(9)6-10(11)13;1-2-12-9-4-3-8(11)5-7(9)6-10(12)13;1-3(4)5-2;1-2-3;;/h3-8H,2,9H2,1H3,(H2,16,17);2*3-5H,2,6H2,1H3;3-5H,2,6,11H2,1H3;4H,1-2H3;3H,2H2,1H3;1H4;1H/b;;;;4-3+;;;
InChIKeyPVCCOPJLNCOTMC-MOHYZSFLSA-N
MW1153.18 g/mol
LogP9.48
Rot. Bonds8

About 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide

5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide (PubChem CID 159396242) has the molecular formula C51H65IN10O9S2 and a molecular weight of 1153.18 g/mol. Its IUPAC name is 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide.

Molecular Properties

Compound Name5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide
PubChem CID159396242
Molecular FormulaC51H65IN10O9S2
Molecular Weight1153.18 g/mol
Exact Mass1152.34
IUPAC Name5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide
SMILESC.CCN1C(=O)Cc2cc(/N=C(\N)c3cccs3)ccc21.CCN1C(=O)Cc2cc(N)ccc21.CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.CCO.I.[H]/N=C(\C)SC
InChIInChI=1S/C15H15N3OS.2C10H10N2O3.C10H12N2O.C3H7NS.C2H6O.CH4.HI/c1-2-18-12-6-5-11(8-10(12)9-14(18)19)17-15(16)13-4-3-7-20-13;2*1-2-11-9-4-3-8(12(14)15)5-7(9)6-10(11)13;1-2-12-9-4-3-8(11)5-7(9)6-10(12)13;1-3(4)5-2;1-2-3;;/h3-8H,2,9H2,1H3,(H2,16,17);2*3-5H,2,6H2,1H3;3-5H,2,6,11H2,1H3;4H,1-2H3;3H,2H2,1H3;1H4;1H/b;;;;4-3+;;;
InChIKeyPVCCOPJLNCOTMC-MOHYZSFLSA-N
XLogP9.48
TPSA276.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.18
LogP ≤ 59.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
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CID 162198744
CID 159124042
CID 159124042
N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
CID 53391875
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole
CID 159416987
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide
CID 158419844
sodium;2-chloro-N,N-dimethylethanamine;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-amine;bis(N'-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carboximidamide);N,N-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine;hydride;6-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 157274266
5-amino-1-(3-oxobutyl)-3H-indol-2-one
CID 115235380
N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
CID 10199347
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide?
The IUPAC name of 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide (CID 159396242) is 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide.
What is the SMILES notation for 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide?
The canonical SMILES for 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide is C.CCN1C(=O)Cc2cc(/N=C(\N)c3cccs3)ccc21.CCN1C(=O)Cc2cc(N)ccc21.CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.CCO.I.[H]/N=C(\C)SC.
What is the InChIKey of 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide?
The InChIKey is PVCCOPJLNCOTMC-MOHYZSFLSA-N. The full InChI is InChI=1S/C15H15N3OS.2C10H10N2O3.C10H12N2O.C3H7NS.C2H6O.CH4.HI/c1-2-18-12-6-5-11(8-10(12)9-14(18)19)17-15(16)13-4-3-7-20-13;2*1-2-11-9-4-3-8(12(14)15)5-7(9)6-10(11)13;1-2-12-9-4-3-8(11)5-7(9)6-10(12)13;1-3(4)5-2;1-2-3;;/h3-8H,2,9H2,1H3,(H2,16,17);2*3-5H,2,6H2,1H3;3-5H,2,6,11H2,1H3;4H,1-2H3;3H,2H2,1H3;1H4;1H/b;;;;4-3+;;;.
What are the key properties of 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide?
5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide has a molecular weight of 1153.18 g/mol, XLogP of 9.48, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide is sourced from PubChem (CID 159396242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).