5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one

C26H30FNO3 — CID 11633216

IUPAC5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one
SMILESCC1(C)OC(C2C(=O)Nc3ccc(F)cc32)c2ccc(CCC3CCC(O)CC3)cc21
InChIInChI=1S/C26H30FNO3/c1-26(2)21-13-16(4-3-15-5-9-18(29)10-6-15)7-11-19(21)24(31-26)23-20-14-17(27)8-12-22(20)28-25(23)30/h7-8,11-15,18,23-24,29H,3-6,9-10H2,1-2H3,(H,28,30)
InChIKeyOBSHDROPSBEWBV-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.35
Rot. Bonds4

About 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one

5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one (PubChem CID 11633216) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one
PubChem CID11633216
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one
SMILESCC1(C)OC(C2C(=O)Nc3ccc(F)cc32)c2ccc(CCC3CCC(O)CC3)cc21
InChIInChI=1S/C26H30FNO3/c1-26(2)21-13-16(4-3-15-5-9-18(29)10-6-15)7-11-19(21)24(31-26)23-20-14-17(27)8-12-22(20)28-25(23)30/h7-8,11-15,18,23-24,29H,3-6,9-10H2,1-2H3,(H,28,30)
InChIKeyOBSHDROPSBEWBV-UHFFFAOYSA-N
XLogP5.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one (CID 11633216) is 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one is CC1(C)OC(C2C(=O)Nc3ccc(F)cc32)c2ccc(CCC3CCC(O)CC3)cc21.
What is the InChIKey of 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one?
The InChIKey is OBSHDROPSBEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-26(2)21-13-16(4-3-15-5-9-18(29)10-6-15)7-11-19(21)24(31-26)23-20-14-17(27)8-12-22(20)28-25(23)30/h7-8,11-15,18,23-24,29H,3-6,9-10H2,1-2H3,(H,28,30).
What are the key properties of 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one?
5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one has a molecular weight of 423.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-[2-(4-hydroxycyclohexyl)ethyl]-3,3-dimethyl-1H-2-benzofuran-1-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 11633216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).