5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide

C86H114N14O8S3 — CID 159916013

IUPAC5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)C3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIInChI=1S/C22H26N2O2S.C17H25N3O2S.C17H22N2O2.C15H19N5.C15H22N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;1-19(2)6-5-14-10-18-16-4-3-12(8-15(14)16)7-13-9-17(20)21-11-13;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;1-4-20(18,19)11-12-5-6-15-14(9-12)13(10-16-15)7-8-17(2)3/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;3-4,11-12,14,18-19H,5-10H2,1-2H3;3-4,8,10,13,18H,5-7,9,11H2,1-2H3;3-4,7-8,10-11,17H,5-6,9H2,1-2H3;5-6,9-10,16H,4,7-8,11H2,1-3H3/t19-;;13-;;/m1.1../s1
InChIKeyNXUDHSKUSDEHGA-MGVAQYBRSA-N
MW1568.15 g/mol
LogP12.39
Rot. Bonds27

About 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide (PubChem CID 159916013) has the molecular formula C86H114N14O8S3 and a molecular weight of 1568.15 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
PubChem CID159916013
Molecular FormulaC86H114N14O8S3
Molecular Weight1568.15 g/mol
Exact Mass1566.81
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)C3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIInChI=1S/C22H26N2O2S.C17H25N3O2S.C17H22N2O2.C15H19N5.C15H22N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;1-19(2)6-5-14-10-18-16-4-3-12(8-15(14)16)7-13-9-17(20)21-11-13;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;1-4-20(18,19)11-12-5-6-15-14(9-12)13(10-16-15)7-8-17(2)3/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;3-4,11-12,14,18-19H,5-10H2,1-2H3;3-4,8,10,13,18H,5-7,9,11H2,1-2H3;3-4,7-8,10-11,17H,5-6,9H2,1-2H3;5-6,9-10,16H,4,7-8,11H2,1-3H3/t19-;;13-;;/m1.1../s1
InChIKeyNXUDHSKUSDEHGA-MGVAQYBRSA-N
XLogP12.39
TPSA266.61 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.15
LogP ≤ 512.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide?
The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide (CID 159916013) is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide is CCS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)C3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide?
The InChIKey is NXUDHSKUSDEHGA-MGVAQYBRSA-N. The full InChI is InChI=1S/C22H26N2O2S.C17H25N3O2S.C17H22N2O2.C15H19N5.C15H22N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;1-19(2)6-5-14-10-18-16-4-3-12(8-15(14)16)7-13-9-17(20)21-11-13;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;1-4-20(18,19)11-12-5-6-15-14(9-12)13(10-16-15)7-8-17(2)3/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;3-4,11-12,14,18-19H,5-10H2,1-2H3;3-4,8,10,13,18H,5-7,9,11H2,1-2H3;3-4,7-8,10-11,17H,5-6,9H2,1-2H3;5-6,9-10,16H,4,7-8,11H2,1-3H3/t19-;;13-;;/m1.1../s1.
What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide?
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide has a molecular weight of 1568.15 g/mol, XLogP of 12.39, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4R)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxolan-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;2-[5-(ethylsulfonylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide is sourced from PubChem (CID 159916013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).