1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
C31H44FNO2 — CID 167509717
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
SMILESCC12CC[C@@H](O)CC1CCC1C2CCC2(C)C1CC[C@@H]2CCCC(=O)N1CCc2ccc(F)cc21
InChIInChI=1S/C31H44FNO2/c1-30-16-13-27-25(10-7-22-18-24(34)12-15-31(22,27)2)26(30)11-8-21(30)4-3-5-29(35)33-17-14-20-6-9-23(32)19-28(20)33/h6,9,19,21-22,24-27,34H,3-5,7-8,10-18H2,1-2H3/t21-,22?,24+,25?,26?,27?,30?,31?/m0/s1
InChIKeyFWJYHSBBQDDWQS-RBIZYXDVSA-N
MW481.70 g/mol
LogP6.90
Rot. Bonds4
About 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one (PubChem CID 167509717) has the molecular formula C31H44FNO2 and a molecular weight of 481.70 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one.
Molecular Properties
| Compound Name | 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one |
|---|---|
| PubChem CID | 167509717 |
| Molecular Formula | C31H44FNO2 |
| Molecular Weight | 481.70 g/mol |
| Exact Mass | 481.34 |
| IUPAC Name | 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one |
| SMILES | CC12CC[C@@H](O)CC1CCC1C2CCC2(C)C1CC[C@@H]2CCCC(=O)N1CCc2ccc(F)cc21 |
| InChI | InChI=1S/C31H44FNO2/c1-30-16-13-27-25(10-7-22-18-24(34)12-15-31(22,27)2)26(30)11-8-21(30)4-3-5-29(35)33-17-14-20-6-9-23(32)19-28(20)33/h6,9,19,21-22,24-27,34H,3-5,7-8,10-18H2,1-2H3/t21-,22?,24+,25?,26?,27?,30?,31?/m0/s1 |
| InChIKey | FWJYHSBBQDDWQS-RBIZYXDVSA-N |
| XLogP | 6.90 |
| TPSA | 40.54 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 35 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 481.70 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Frequently Asked Questions
What is the IUPAC name of 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
The IUPAC name of 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one (CID 167509717) is 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
The canonical SMILES for 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one is CC12CC[C@@H](O)CC1CCC1C2CCC2(C)C1CC[C@@H]2CCCC(=O)N1CCc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
The InChIKey is FWJYHSBBQDDWQS-RBIZYXDVSA-N. The full InChI is InChI=1S/C31H44FNO2/c1-30-16-13-27-25(10-7-22-18-24(34)12-15-31(22,27)2)26(30)11-8-21(30)4-3-5-29(35)33-17-14-20-6-9-23(32)19-28(20)33/h6,9,19,21-22,24-27,34H,3-5,7-8,10-18H2,1-2H3/t21-,22?,24+,25?,26?,27?,30?,31?/m0/s1.
What are the key properties of 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one?
1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one has a molecular weight of 481.70 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one is sourced from PubChem (CID 167509717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167509717 — identifiers, structure, computed properties (public domain)
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