3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one

C40H38F4N2O4 — CID 160951688

About 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one

3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one (PubChem CID 160951688) has the molecular formula C40H38F4N2O4 and a molecular weight of 686.75 g/mol. Its IUPAC name is 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
• PubChem CID: 160951688
• Molecular Formula: C40H38F4N2O4
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.28
• IUPAC Name: 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
• SMILES: O=C1Nc2c(ccc(F)c2F)C1(CC1CCCC1)c1ccc(O)cc1.O=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)C1CCCCC1
• InChI: InChI=1S/2C20H19F2NO2/c21-16-10-9-15-18(17(16)22)23-19(25)20(15,11-12-3-1-2-4-12)13-5-7-14(24)8-6-13;21-16-11-10-15-18(17(16)22)23-19(25)20(15,12-4-2-1-3-5-12)13-6-8-14(24)9-7-13/h5-10,12,24H,1-4,11H2,(H,23,25);6-12,24H,1-5H2,(H,23,25)
• InChIKey: SVVPHCKBGDJPKX-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?

The IUPAC name of 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one (CID 160951688) is 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one.

What is the SMILES notation for 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?

The canonical SMILES for 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one is O=C1Nc2c(ccc(F)c2F)C1(CC1CCCC1)c1ccc(O)cc1.O=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)C1CCCCC1.

What is the InChIKey of 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?

The InChIKey is SVVPHCKBGDJPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19F2NO2/c21-16-10-9-15-18(17(16)22)23-19(25)20(15,11-12-3-1-2-4-12)13-5-7-14(24)8-6-13;21-16-11-10-15-18(17(16)22)23-19(25)20(15,12-4-2-1-3-5-12)13-6-8-14(24)9-7-13/h5-10,12,24H,1-4,11H2,(H,23,25);6-12,24H,1-5H2,(H,23,25).

What are the key properties of 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?

3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 686.75 g/mol, XLogP of 8.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 160951688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).