N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide

C115H126N24S6 — CID 159580819

IUPACN'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide
SMILESCN1CC=C(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)CC1.CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)C1.CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)CC1.CN1CCC[C@H]1Cn1ccc2cc(/N=C(\N)c3cccs3)ccc21.N/C(=N\c1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1.N/C(=N\c1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIInChI=1S/C20H22N4S.C20H20N4S.2C19H22N4S.C19H20N4S.C18H20N4S/c2*21-20(19-2-1-9-25-19)23-14-3-4-15-16(11-22-18(15)10-14)17-12-24-7-5-13(17)6-8-24;1-22-9-2-4-16(22)13-23-10-8-14-12-15(6-7-17(14)23)21-19(20)18-5-3-11-24-18;2*1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(16)17)22-19(20)18-3-2-10-24-18;1-22-7-6-12(11-22)15-10-20-16-9-13(4-5-14(15)16)21-18(19)17-3-2-8-23-17/h1-4,9-11,13,17,22H,5-8,12H2,(H2,21,23);1-4,9-13,22H,5-8H2,(H2,21,23);3,5-8,10-12,16H,2,4,9,13H2,1H3,(H2,20,21);2-5,10-13,21H,6-9H2,1H3,(H2,20,22);2-6,10-12,21H,7-9H2,1H3,(H2,20,22);2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21)/t;;16-;;;/m..0.../s1
InChIKeyMIZLVMJZRPCTJL-GOWNRFCRSA-N
MW2036.84 g/mol
LogP23.99
Rot. Bonds19

About N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide

N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide (PubChem CID 159580819) has the molecular formula C115H126N24S6 and a molecular weight of 2036.84 g/mol. Its IUPAC name is N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide
PubChem CID159580819
Molecular FormulaC115H126N24S6
Molecular Weight2036.84 g/mol
Exact Mass2034.89
IUPAC NameN'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide
SMILESCN1CC=C(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)CC1.CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)C1.CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)CC1.CN1CCC[C@H]1Cn1ccc2cc(/N=C(\N)c3cccs3)ccc21.N/C(=N\c1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1.N/C(=N\c1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIInChI=1S/C20H22N4S.C20H20N4S.2C19H22N4S.C19H20N4S.C18H20N4S/c2*21-20(19-2-1-9-25-19)23-14-3-4-15-16(11-22-18(15)10-14)17-12-24-7-5-13(17)6-8-24;1-22-9-2-4-16(22)13-23-10-8-14-12-15(6-7-17(14)23)21-19(20)18-5-3-11-24-18;2*1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(16)17)22-19(20)18-3-2-10-24-18;1-22-7-6-12(11-22)15-10-20-16-9-13(4-5-14(15)16)21-18(19)17-3-2-8-23-17/h1-4,9-11,13,17,22H,5-8,12H2,(H2,21,23);1-4,9-13,22H,5-8H2,(H2,21,23);3,5-8,10-12,16H,2,4,9,13H2,1H3,(H2,20,21);2-5,10-13,21H,6-9H2,1H3,(H2,20,22);2-6,10-12,21H,7-9H2,1H3,(H2,20,22);2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21)/t;;16-;;;/m..0.../s1
InChIKeyMIZLVMJZRPCTJL-GOWNRFCRSA-N
XLogP23.99
TPSA333.60 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms145
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002036.84
LogP ≤ 523.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide (CID 159580819) is N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide is CN1CC=C(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)CC1.CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)C1.CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)CC1.CN1CCC[C@H]1Cn1ccc2cc(/N=C(\N)c3cccs3)ccc21.N/C(=N\c1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1.N/C(=N\c1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1.
What is the InChIKey of N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide?
The InChIKey is MIZLVMJZRPCTJL-GOWNRFCRSA-N. The full InChI is InChI=1S/C20H22N4S.C20H20N4S.2C19H22N4S.C19H20N4S.C18H20N4S/c2*21-20(19-2-1-9-25-19)23-14-3-4-15-16(11-22-18(15)10-14)17-12-24-7-5-13(17)6-8-24;1-22-9-2-4-16(22)13-23-10-8-14-12-15(6-7-17(14)23)21-19(20)18-5-3-11-24-18;2*1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(16)17)22-19(20)18-3-2-10-24-18;1-22-7-6-12(11-22)15-10-20-16-9-13(4-5-14(15)16)21-18(19)17-3-2-8-23-17/h1-4,9-11,13,17,22H,5-8,12H2,(H2,21,23);1-4,9-13,22H,5-8H2,(H2,21,23);3,5-8,10-12,16H,2,4,9,13H2,1H3,(H2,20,21);2-5,10-13,21H,6-9H2,1H3,(H2,20,22);2-6,10-12,21H,7-9H2,1H3,(H2,20,22);2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21)/t;;16-;;;/m..0.../s1.
What are the key properties of N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide?
N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide has a molecular weight of 2036.84 g/mol, XLogP of 23.99, 19 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;N'-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 159580819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).