1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one

C122H150Cl2N12O9S2 — CID 159376689

About 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one

1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 159376689) has the molecular formula C122H150Cl2N12O9S2 and a molecular weight of 2063.66 g/mol. Its IUPAC name is 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one
• PubChem CID: 159376689
• Molecular Formula: C122H150Cl2N12O9S2
• Molecular Weight: 2063.66 g/mol
• Exact Mass: 2061.05
• IUPAC Name: 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one
• SMILES: CC(=O)c1cn(CCCN2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc12.CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.CC(=O)c1cn(CCCN2CCC3CCCCC3C2)c2ccccc12.CCCCC1CCN(CCCn2cc(C(=O)N(C)OC)c3ccccc32)CC1.O=C1CCCc2c1c1ccccc1n2CCCN1C2CCC1CC(S(=O)(=O)c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C28H31ClN2O3S.C25H27N3OS.C24H27ClN2O2.C23H35N3O2.C22H30N2O/c29-19-9-13-22(14-10-19)35(33,34)23-17-20-11-12-21(18-23)30(20)15-4-16-31-25-6-2-1-5-24(25)28-26(31)7-3-8-27(28)32;1-18(29)21-17-28(23-9-4-2-7-20(21)23)14-6-13-27-15-11-19(12-16-27)25-26-22-8-3-5-10-24(22)30-25;1-18(28)23-17-27(24-6-3-2-5-22(23)24)14-4-13-26-15-11-21(12-16-26)29-20-9-7-19(25)8-10-20;1-4-5-9-19-12-16-25(17-13-19)14-8-15-26-18-21(23(27)24(2)28-3)20-10-6-7-11-22(20)26;1-17(25)21-16-24(22-10-5-4-9-20(21)22)13-6-12-23-14-11-18-7-2-3-8-19(18)15-23/h1-2,5-6,9-10,13-14,20-21,23H,3-4,7-8,11-12,15-18H2;2-5,7-10,17,19H,6,11-16H2,1H3;2-3,5-10,17,21H,4,11-16H2,1H3;6-7,10-11,18-19H,4-5,8-9,12-17H2,1-3H3;4-5,9-10,16,18-19H,2-3,6-8,11-15H2,1H3
• InChIKey: LKKDQGUTKAFOII-UHFFFAOYSA-N
• XLogP: 26.14
• TPSA: 194.93 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.66
LogP ≤ 5	26.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one?

The IUPAC name of 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one (CID 159376689) is 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one.

What is the SMILES notation for 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one?

The canonical SMILES for 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one is CC(=O)c1cn(CCCN2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc12.CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.CC(=O)c1cn(CCCN2CCC3CCCCC3C2)c2ccccc12.CCCCC1CCN(CCCn2cc(C(=O)N(C)OC)c3ccccc32)CC1.O=C1CCCc2c1c1ccccc1n2CCCN1C2CCC1CC(S(=O)(=O)c1ccc(Cl)cc1)C2.

What is the InChIKey of 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one?

The InChIKey is LKKDQGUTKAFOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S.C25H27N3OS.C24H27ClN2O2.C23H35N3O2.C22H30N2O/c29-19-9-13-22(14-10-19)35(33,34)23-17-20-11-12-21(18-23)30(20)15-4-16-31-25-6-2-1-5-24(25)28-26(31)7-3-8-27(28)32;1-18(29)21-17-28(23-9-4-2-7-20(21)23)14-6-13-27-15-11-19(12-16-27)25-26-22-8-3-5-10-24(22)30-25;1-18(28)23-17-27(24-6-3-2-5-22(23)24)14-4-13-26-15-11-21(12-16-26)29-20-9-7-19(25)8-10-20;1-4-5-9-19-12-16-25(17-13-19)14-8-15-26-18-21(23(27)24(2)28-3)20-10-6-7-11-22(20)26;1-17(25)21-16-24(22-10-5-4-9-20(21)22)13-6-12-23-14-11-18-7-2-3-8-19(18)15-23/h1-2,5-6,9-10,13-14,20-21,23H,3-4,7-8,11-12,15-18H2;2-5,7-10,17,19H,6,11-16H2,1H3;2-3,5-10,17,21H,4,11-16H2,1H3;6-7,10-11,18-19H,4-5,8-9,12-17H2,1-3H3;4-5,9-10,16,18-19H,2-3,6-8,11-15H2,1H3.

What are the key properties of 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one?

1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 2063.66 g/mol, XLogP of 26.14, 33 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone;1-[3-(4-butylpiperidin-1-yl)propyl]-N-methoxy-N-methylindole-3-carboxamide;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone;9-[3-[3-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 159376689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).