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

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).