3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide
C74H87F4N13O9S4 — CID 161072030
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide
SMILESCC(=O)N1CC=C(c2c[nH]c3cc(C#N)ccc23)CC1.CCN(CC)S(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3cc(F)cc(F)c23)CC1.CS(=O)(=O)N1CCC(c2c[nH]c3cc(F)cc(F)c23)CC1.NS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H25N3O2S.C16H15N3O.C14H16F2N2O2S.C14H14F2N2O2S.C13H17N3O2S/c1-3-19(4-2)23(21,22)20-11-9-14(10-12-20)16-13-18-17-8-6-5-7-15(16)17;1-11(20)19-6-4-13(5-7-19)15-10-18-16-8-12(9-17)2-3-14(15)16;2*1-21(19,20)18-4-2-9(3-5-18)11-8-17-13-7-10(15)6-12(16)14(11)13;14-19(17,18)16-7-5-10(6-8-16)12-9-15-13-4-2-1-3-11(12)13/h5-8,13-14,18H,3-4,9-12H2,1-2H3;2-4,8,10,18H,5-7H2,1H3;6-9,17H,2-5H2,1H3;2,6-8,17H,3-5H2,1H3;1-4,9-10,15H,5-8H2,(H2,14,17,18)
InChIKeyUEUAWCNRSMUJTC-UHFFFAOYSA-N
MW1506.85 g/mol
LogP12.24
Rot. Bonds12
About 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide
3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide (PubChem CID 161072030) has the molecular formula C74H87F4N13O9S4 and a molecular weight of 1506.85 g/mol. Its IUPAC name is 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide.
Molecular Properties
| Compound Name | 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide |
|---|---|
| PubChem CID | 161072030 |
| Molecular Formula | C74H87F4N13O9S4 |
| Molecular Weight | 1506.85 g/mol |
| Exact Mass | 1505.56 |
| IUPAC Name | 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide |
| SMILES | CC(=O)N1CC=C(c2c[nH]c3cc(C#N)ccc23)CC1.CCN(CC)S(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3cc(F)cc(F)c23)CC1.CS(=O)(=O)N1CCC(c2c[nH]c3cc(F)cc(F)c23)CC1.NS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1 |
| InChI | InChI=1S/C17H25N3O2S.C16H15N3O.C14H16F2N2O2S.C14H14F2N2O2S.C13H17N3O2S/c1-3-19(4-2)23(21,22)20-11-9-14(10-12-20)16-13-18-17-8-6-5-7-15(16)17;1-11(20)19-6-4-13(5-7-19)15-10-18-16-8-12(9-17)2-3-14(15)16;2*1-21(19,20)18-4-2-9(3-5-18)11-8-17-13-7-10(15)6-12(16)14(11)13;14-19(17,18)16-7-5-10(6-8-16)12-9-15-13-4-2-1-3-11(12)13/h5-8,13-14,18H,3-4,9-12H2,1-2H3;2-4,8,10,18H,5-7H2,1H3;6-9,17H,2-5H2,1H3;2,6-8,17H,3-5H2,1H3;1-4,9-10,15H,5-8H2,(H2,14,17,18) |
| InChIKey | UEUAWCNRSMUJTC-UHFFFAOYSA-N |
| XLogP | 12.24 |
| TPSA | 301.83 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1506.85 |
| LogP ≤ 5 | 12.24 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide?
The IUPAC name of 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide (CID 161072030) is 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide?
The canonical SMILES for 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide is CC(=O)N1CC=C(c2c[nH]c3cc(C#N)ccc23)CC1.CCN(CC)S(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3cc(F)cc(F)c23)CC1.CS(=O)(=O)N1CCC(c2c[nH]c3cc(F)cc(F)c23)CC1.NS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide?
The InChIKey is UEUAWCNRSMUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C16H15N3O.C14H16F2N2O2S.C14H14F2N2O2S.C13H17N3O2S/c1-3-19(4-2)23(21,22)20-11-9-14(10-12-20)16-13-18-17-8-6-5-7-15(16)17;1-11(20)19-6-4-13(5-7-19)15-10-18-16-8-12(9-17)2-3-14(15)16;2*1-21(19,20)18-4-2-9(3-5-18)11-8-17-13-7-10(15)6-12(16)14(11)13;14-19(17,18)16-7-5-10(6-8-16)12-9-15-13-4-2-1-3-11(12)13/h5-8,13-14,18H,3-4,9-12H2,1-2H3;2-4,8,10,18H,5-7H2,1H3;6-9,17H,2-5H2,1H3;2,6-8,17H,3-5H2,1H3;1-4,9-10,15H,5-8H2,(H2,14,17,18).
What are the key properties of 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide?
3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide has a molecular weight of 1506.85 g/mol, XLogP of 12.24, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carbonitrile;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;4,6-difluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;4,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 161072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161072030 — identifiers, structure, computed properties (public domain)
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