benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide

C64H69BrN12O5S — CID 157094338

IUPACbenzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide
SMILESBr.CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1.CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/C19H22N4O.C19H20N4O.C14H15N3O2.C12H11NOS.BrH/c2*1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18;1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;/h2-5,10-13,21H,6-9H2,1H3,(H2,20,22);2-6,10-12,21H,7-9H2,1H3,(H2,20,22);2-4,8-9,15H,5-7H2,1H3;1-8,13H,9H2;1H/b;;;13-12-;
InChIKeyMZTRHTWYPBWKBT-UWZIOAIFSA-N
MW1198.31 g/mol
LogP14.04
Rot. Bonds11

About benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide

benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide (PubChem CID 157094338) has the molecular formula C64H69BrN12O5S and a molecular weight of 1198.31 g/mol. Its IUPAC name is benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide.

Molecular Properties

Compound Namebenzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide
PubChem CID157094338
Molecular FormulaC64H69BrN12O5S
Molecular Weight1198.31 g/mol
Exact Mass1196.44
IUPAC Namebenzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide
SMILESBr.CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1.CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/C19H22N4O.C19H20N4O.C14H15N3O2.C12H11NOS.BrH/c2*1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18;1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;/h2-5,10-13,21H,6-9H2,1H3,(H2,20,22);2-6,10-12,21H,7-9H2,1H3,(H2,20,22);2-4,8-9,15H,5-7H2,1H3;1-8,13H,9H2;1H/b;;;13-12-;
InChIKeyMZTRHTWYPBWKBT-UWZIOAIFSA-N
XLogP14.04
TPSA240.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.31
LogP ≤ 514.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide?
The IUPAC name of benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide (CID 157094338) is benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide.
What is the SMILES notation for benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide?
The canonical SMILES for benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide is Br.CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1.CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1.[H]/N=C(\SCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide?
The InChIKey is MZTRHTWYPBWKBT-UWZIOAIFSA-N. The full InChI is InChI=1S/C19H22N4O.C19H20N4O.C14H15N3O2.C12H11NOS.BrH/c2*1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18;1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;/h2-5,10-13,21H,6-9H2,1H3,(H2,20,22);2-6,10-12,21H,7-9H2,1H3,(H2,20,22);2-4,8-9,15H,5-7H2,1H3;1-8,13H,9H2;1H/b;;;13-12-;.
What are the key properties of benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide?
benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide has a molecular weight of 1198.31 g/mol, XLogP of 14.04, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide is sourced from PubChem (CID 157094338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).