2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide

C71H91IN12O8S3 — CID 158628625

IUPAC2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide
SMILESC=CC(C)=O.CCOC(CCCN)OCC.I.N/C(=N\c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1cccs1.O=C1CCN2CCCC2C1.O=[N+]([O-])c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C21H22N4S.C16H17N3O2.C8H6N2O2.C8H19NO2.C8H13NO.C6H7NS2.C4H6O.HI/c22-21(20-4-2-10-26-20)24-15-5-6-19-17(12-15)18(13-23-19)14-7-9-25-8-1-3-16(25)11-14;20-19(21)13-3-4-16-14(9-13)15(10-17-16)11-5-7-18-6-1-2-12(18)8-11;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-3-10-8(11-4-2)6-5-7-9;10-8-3-5-9-4-1-2-7(9)6-8;1-8-6(7)5-3-2-4-9-5;1-3-4(2)5;/h2,4-7,10,12-13,16,23H,1,3,8-9,11H2,(H2,22,24);3-5,9-10,12,17H,1-2,6-8H2;1-5,9H;8H,3-7,9H2,1-2H3;7H,1-6H2;2-4,7H,1H3;3H,1H2,2H3;1H/b;;;;;7-6-;;
InChIKeySDGWEGSVDFBMLZ-SOIUMKISSA-N
MW1463.69 g/mol
LogP15.68
Rot. Bonds15

About 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide

2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide (PubChem CID 158628625) has the molecular formula C71H91IN12O8S3 and a molecular weight of 1463.69 g/mol. Its IUPAC name is 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide.

Molecular Properties

Compound Name2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide
PubChem CID158628625
Molecular FormulaC71H91IN12O8S3
Molecular Weight1463.69 g/mol
Exact Mass1462.53
IUPAC Name2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide
SMILESC=CC(C)=O.CCOC(CCCN)OCC.I.N/C(=N\c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1cccs1.O=C1CCN2CCCC2C1.O=[N+]([O-])c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C21H22N4S.C16H17N3O2.C8H6N2O2.C8H19NO2.C8H13NO.C6H7NS2.C4H6O.HI/c22-21(20-4-2-10-26-20)24-15-5-6-19-17(12-15)18(13-23-19)14-7-9-25-8-1-3-16(25)11-14;20-19(21)13-3-4-16-14(9-13)15(10-17-16)11-5-7-18-6-1-2-12(18)8-11;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-3-10-8(11-4-2)6-5-7-9;10-8-3-5-9-4-1-2-7(9)6-8;1-8-6(7)5-3-2-4-9-5;1-3-4(2)5;/h2,4-7,10,12-13,16,23H,1,3,8-9,11H2,(H2,22,24);3-5,9-10,12,17H,1-2,6-8H2;1-5,9H;8H,3-7,9H2,1-2H3;7H,1-6H2;2-4,7H,1H3;3H,1H2,2H3;1H/b;;;;;7-6-;;
InChIKeySDGWEGSVDFBMLZ-SOIUMKISSA-N
XLogP15.68
TPSA284.22 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.69
LogP ≤ 515.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide?
The IUPAC name of 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide (CID 158628625) is 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide.
What is the SMILES notation for 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide?
The canonical SMILES for 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide is C=CC(C)=O.CCOC(CCCN)OCC.I.N/C(=N\c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1cccs1.O=C1CCN2CCCC2C1.O=[N+]([O-])c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H]/N=C(\SC)c1cccs1.
What is the InChIKey of 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide?
The InChIKey is SDGWEGSVDFBMLZ-SOIUMKISSA-N. The full InChI is InChI=1S/C21H22N4S.C16H17N3O2.C8H6N2O2.C8H19NO2.C8H13NO.C6H7NS2.C4H6O.HI/c22-21(20-4-2-10-26-20)24-15-5-6-19-17(12-15)18(13-23-19)14-7-9-25-8-1-3-16(25)11-14;20-19(21)13-3-4-16-14(9-13)15(10-17-16)11-5-7-18-6-1-2-12(18)8-11;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-3-10-8(11-4-2)6-5-7-9;10-8-3-5-9-4-1-2-7(9)6-8;1-8-6(7)5-3-2-4-9-5;1-3-4(2)5;/h2,4-7,10,12-13,16,23H,1,3,8-9,11H2,(H2,22,24);3-5,9-10,12,17H,1-2,6-8H2;1-5,9H;8H,3-7,9H2,1-2H3;7H,1-6H2;2-4,7H,1H3;3H,1H2,2H3;1H/b;;;;;7-6-;;.
What are the key properties of 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide?
2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide has a molecular weight of 1463.69 g/mol, XLogP of 15.68, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one;N'-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-nitro-1H-indole;but-3-en-2-one;4,4-diethoxybutan-1-amine;methyl thiophene-2-carboximidothioate;5-nitro-1H-indole;hydroiodide is sourced from PubChem (CID 158628625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).