3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid

C26H30FNO3 — CID 156877275

IUPAC3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC3(C)CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H30FNO3/c1-15(2)24-20(9-10-26(4)13-17(14-26)25(30)31)21-12-19(29)6-8-23(21)28(24)18-5-7-22(27)16(3)11-18/h5-8,11-12,15,17,29H,9-10,13-14H2,1-4H3,(H,30,31)
InChIKeyCCJFWSHDUZOFEQ-UHFFFAOYSA-N
MW423.53 g/mol
LogP6.34
Rot. Bonds6

About 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid

3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid (PubChem CID 156877275) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
PubChem CID156877275
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC3(C)CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H30FNO3/c1-15(2)24-20(9-10-26(4)13-17(14-26)25(30)31)21-12-19(29)6-8-23(21)28(24)18-5-7-22(27)16(3)11-18/h5-8,11-12,15,17,29H,9-10,13-14H2,1-4H3,(H,30,31)
InChIKeyCCJFWSHDUZOFEQ-UHFFFAOYSA-N
XLogP6.34
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid (CID 156877275) is 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(CCC3(C)CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid?
The InChIKey is CCJFWSHDUZOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-15(2)24-20(9-10-26(4)13-17(14-26)25(30)31)21-12-19(29)6-8-23(21)28(24)18-5-7-22(27)16(3)11-18/h5-8,11-12,15,17,29H,9-10,13-14H2,1-4H3,(H,30,31).
What are the key properties of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid?
3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid has a molecular weight of 423.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).