(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol

C27H25FN2OS — CID 10478639

About (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol

(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol (PubChem CID 10478639) has the molecular formula C27H25FN2OS and a molecular weight of 444.58 g/mol. Its IUPAC name is (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol.

Molecular Properties

• Compound Name: (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol
• PubChem CID: 10478639
• Molecular Formula: C27H25FN2OS
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.17
• IUPAC Name: (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C[C@@H](O)c1csc2ccccc12
• InChI: InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(21-10-8-20(28)9-11-21)24(17)12-18(27)6-7-19(27)13-25(31)23-16-32-26-5-3-2-4-22(23)26/h2-5,8-12,15-16,19,25,31H,6-7,13-14H2,1H3/t19-,25-,27+/m1/s1
• InChIKey: XVTJAFBZLAUZAH-JRLVAEJTSA-N
• XLogP: 6.71
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?

The IUPAC name of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol (CID 10478639) is (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol.

What is the SMILES notation for (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?

The canonical SMILES for (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C[C@@H](O)c1csc2ccccc12.

What is the InChIKey of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?

The InChIKey is XVTJAFBZLAUZAH-JRLVAEJTSA-N. The full InChI is InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(21-10-8-20(28)9-11-21)24(17)12-18(27)6-7-19(27)13-25(31)23-16-32-26-5-3-2-4-22(23)26/h2-5,8-12,15-16,19,25,31H,6-7,13-14H2,1H3/t19-,25-,27+/m1/s1.

What are the key properties of (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol?

(1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol has a molecular weight of 444.58 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 10478639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).