3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one

C61H64F3N3O6 — CID 159355444

IUPAC3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one
SMILESCCCCCC1(c2ccc(O)cc2)C(=O)Nc2c1ccc(F)c2C.Cc1c(F)ccc2c1NC(=O)C2(c1ccc(O)cc1)C1CCCC1.Cc1c(F)ccc2c1NC(=O)C2(c1ccc(O)cc1)C1CCCCC1
InChIInChI=1S/C21H22FNO2.C20H20FNO2.C20H22FNO2/c1-13-18(22)12-11-17-19(13)23-20(25)21(17,14-5-3-2-4-6-14)15-7-9-16(24)10-8-15;1-12-17(21)11-10-16-18(12)22-19(24)20(16,13-4-2-3-5-13)14-6-8-15(23)9-7-14;1-3-4-5-12-20(14-6-8-15(23)9-7-14)16-10-11-17(21)13(2)18(16)22-19(20)24/h7-12,14,24H,2-6H2,1H3,(H,23,25);6-11,13,23H,2-5H2,1H3,(H,22,24);6-11,23H,3-5,12H2,1-2H3,(H,22,24)
InChIKeyLHWBNJWTQHMIRP-UHFFFAOYSA-N
MW992.19 g/mol
LogP13.58
Rot. Bonds9

About 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one

3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one (PubChem CID 159355444) has the molecular formula C61H64F3N3O6 and a molecular weight of 992.19 g/mol. Its IUPAC name is 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one.

Molecular Properties

Compound Name3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one
PubChem CID159355444
Molecular FormulaC61H64F3N3O6
Molecular Weight992.19 g/mol
Exact Mass991.47
IUPAC Name3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one
SMILESCCCCCC1(c2ccc(O)cc2)C(=O)Nc2c1ccc(F)c2C.Cc1c(F)ccc2c1NC(=O)C2(c1ccc(O)cc1)C1CCCC1.Cc1c(F)ccc2c1NC(=O)C2(c1ccc(O)cc1)C1CCCCC1
InChIInChI=1S/C21H22FNO2.C20H20FNO2.C20H22FNO2/c1-13-18(22)12-11-17-19(13)23-20(25)21(17,14-5-3-2-4-6-14)15-7-9-16(24)10-8-15;1-12-17(21)11-10-16-18(12)22-19(24)20(16,13-4-2-3-5-13)14-6-8-15(23)9-7-14;1-3-4-5-12-20(14-6-8-15(23)9-7-14)16-10-11-17(21)13(2)18(16)22-19(20)24/h7-12,14,24H,2-6H2,1H3,(H,23,25);6-11,13,23H,2-5H2,1H3,(H,22,24);6-11,23H,3-5,12H2,1-2H3,(H,22,24)
InChIKeyLHWBNJWTQHMIRP-UHFFFAOYSA-N
XLogP13.58
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.19
LogP ≤ 513.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one?
The IUPAC name of 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one (CID 159355444) is 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one.
What is the SMILES notation for 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one?
The canonical SMILES for 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one is CCCCCC1(c2ccc(O)cc2)C(=O)Nc2c1ccc(F)c2C.Cc1c(F)ccc2c1NC(=O)C2(c1ccc(O)cc1)C1CCCC1.Cc1c(F)ccc2c1NC(=O)C2(c1ccc(O)cc1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one?
The InChIKey is LHWBNJWTQHMIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2.C20H20FNO2.C20H22FNO2/c1-13-18(22)12-11-17-19(13)23-20(25)21(17,14-5-3-2-4-6-14)15-7-9-16(24)10-8-15;1-12-17(21)11-10-16-18(12)22-19(24)20(16,13-4-2-3-5-13)14-6-8-15(23)9-7-14;1-3-4-5-12-20(14-6-8-15(23)9-7-14)16-10-11-17(21)13(2)18(16)22-19(20)24/h7-12,14,24H,2-6H2,1H3,(H,23,25);6-11,13,23H,2-5H2,1H3,(H,22,24);6-11,23H,3-5,12H2,1-2H3,(H,22,24).
What are the key properties of 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one?
3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one has a molecular weight of 992.19 g/mol, XLogP of 13.58, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;3-cyclopentyl-6-fluoro-3-(4-hydroxyphenyl)-7-methyl-1H-indol-2-one;6-fluoro-3-(4-hydroxyphenyl)-7-methyl-3-pentyl-1H-indol-2-one is sourced from PubChem (CID 159355444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).