2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane
C125H160F4N14O14 — CID 157313187
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane
SMILESC.C.C.CCCN(CC)C(=O)C(=O)c1cn(C)c2cc(C)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.CCN(CC)CCn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(C)cc21.COc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)N1CCOCC1)cn2C.Cc1cc2c(cc1C(=O)N1C[C@H](C)N(C(C)c3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)C(C)C)cn2C
InChIInChI=1S/C32H41FN4O3.C30H35FN4O5.2C30H36FN3O3.3CH4/c1-6-35(7-2)16-17-37-21-28(30(38)32(40)34(4)5)27-20-26(22(3)18-29(27)37)31(39)36-14-12-24(13-15-36)19-23-8-10-25(33)11-9-23;1-19-16-35(20(2)15-34(19)17-21-5-7-22(31)8-6-21)29(37)24-13-23-25(18-32(3)26(23)14-27(24)39-4)28(36)30(38)33-9-11-40-12-10-33;1-17(2)28(35)29(36)26-16-32(7)27-12-18(3)24(13-25(26)27)30(37)34-15-19(4)33(14-20(34)5)21(6)22-8-10-23(31)11-9-22;1-5-13-33(6-2)30(37)28(35)26-19-32(4)27-16-20(3)24(18-25(26)27)29(36)34-14-11-22(12-15-34)17-21-7-9-23(31)10-8-21;;;/h8-11,18,20-21,24H,6-7,12-17,19H2,1-5H3;5-8,13-14,18-20H,9-12,15-17H2,1-4H3;8-13,16-17,19-21H,14-15H2,1-7H3;7-10,16,18-19,22H,5-6,11-15,17H2,1-4H3;3*1H4/t;19-,20+;19-,20+,21?;;;;/m.00..../s1
InChIKeyBDGVLXOGIZCOLL-JGXMXCOBSA-N
MW2158.73 g/mol
LogP20.30
Rot. Bonds30
About 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane
2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane (PubChem CID 157313187) has the molecular formula C125H160F4N14O14 and a molecular weight of 2158.73 g/mol. Its IUPAC name is 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane.
Molecular Properties
| Compound Name | 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane |
|---|---|
| PubChem CID | 157313187 |
| Molecular Formula | C125H160F4N14O14 |
| Molecular Weight | 2158.73 g/mol |
| Exact Mass | 2157.22 |
| IUPAC Name | 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane |
| SMILES | C.C.C.CCCN(CC)C(=O)C(=O)c1cn(C)c2cc(C)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.CCN(CC)CCn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(C)cc21.COc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)N1CCOCC1)cn2C.Cc1cc2c(cc1C(=O)N1C[C@H](C)N(C(C)c3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)C(C)C)cn2C |
| InChI | InChI=1S/C32H41FN4O3.C30H35FN4O5.2C30H36FN3O3.3CH4/c1-6-35(7-2)16-17-37-21-28(30(38)32(40)34(4)5)27-20-26(22(3)18-29(27)37)31(39)36-14-12-24(13-15-36)19-23-8-10-25(33)11-9-23;1-19-16-35(20(2)15-34(19)17-21-5-7-22(31)8-6-21)29(37)24-13-23-25(18-32(3)26(23)14-27(24)39-4)28(36)30(38)33-9-11-40-12-10-33;1-17(2)28(35)29(36)26-16-32(7)27-12-18(3)24(13-25(26)27)30(37)34-15-19(4)33(14-20(34)5)21(6)22-8-10-23(31)11-9-22;1-5-13-33(6-2)30(37)28(35)26-19-32(4)27-16-20(3)24(18-25(26)27)29(36)34-14-11-22(12-15-34)17-21-7-9-23(31)10-8-21;;;/h8-11,18,20-21,24H,6-7,12-17,19H2,1-5H3;5-8,13-14,18-20H,9-12,15-17H2,1-4H3;8-13,16-17,19-21H,14-15H2,1-7H3;7-10,16,18-19,22H,5-6,11-15,17H2,1-4H3;3*1H4/t;19-,20+;19-,20+,21?;;;;/m.00..../s1 |
| InChIKey | BDGVLXOGIZCOLL-JGXMXCOBSA-N |
| XLogP | 20.30 |
| TPSA | 275.42 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2158.73 |
| LogP ≤ 5 | 20.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane?
The IUPAC name of 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane (CID 157313187) is 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane.
What is the SMILES notation for 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane?
The canonical SMILES for 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane is C.C.C.CCCN(CC)C(=O)C(=O)c1cn(C)c2cc(C)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.CCN(CC)CCn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(C)cc21.COc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)N1CCOCC1)cn2C.Cc1cc2c(cc1C(=O)N1C[C@H](C)N(C(C)c3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)C(C)C)cn2C.
What is the InChIKey of 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane?
The InChIKey is BDGVLXOGIZCOLL-JGXMXCOBSA-N. The full InChI is InChI=1S/C32H41FN4O3.C30H35FN4O5.2C30H36FN3O3.3CH4/c1-6-35(7-2)16-17-37-21-28(30(38)32(40)34(4)5)27-20-26(22(3)18-29(27)37)31(39)36-14-12-24(13-15-36)19-23-8-10-25(33)11-9-23;1-19-16-35(20(2)15-34(19)17-21-5-7-22(31)8-6-21)29(37)24-13-23-25(18-32(3)26(23)14-27(24)39-4)28(36)30(38)33-9-11-40-12-10-33;1-17(2)28(35)29(36)26-16-32(7)27-12-18(3)24(13-25(26)27)30(37)34-15-19(4)33(14-20(34)5)21(6)22-8-10-23(31)11-9-22;1-5-13-33(6-2)30(37)28(35)26-19-32(4)27-16-20(3)24(18-25(26)27)29(36)34-14-11-22(12-15-34)17-21-7-9-23(31)10-8-21;;;/h8-11,18,20-21,24H,6-7,12-17,19H2,1-5H3;5-8,13-14,18-20H,9-12,15-17H2,1-4H3;8-13,16-17,19-21H,14-15H2,1-7H3;7-10,16,18-19,22H,5-6,11-15,17H2,1-4H3;3*1H4/t;19-,20+;19-,20+,21?;;;;/m.00..../s1.
What are the key properties of 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane?
2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane has a molecular weight of 2158.73 g/mol, XLogP of 20.30, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(diethylamino)ethyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-2-oxo-N-propylacetamide;1-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1,6-dimethylindol-3-yl]-3-methylbutane-1,2-dione;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione;methane is sourced from PubChem (CID 157313187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157313187 — identifiers, structure, computed properties (public domain)
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