3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid

C22H21F2NO3 — CID 156877257

IUPAC3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)c1c(C2CC(C(=O)O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2NO3/c1-11(2)21-20(12-7-13(8-12)22(27)28)16-10-15(26)4-6-19(16)25(21)14-3-5-17(23)18(24)9-14/h3-6,9-13,26H,7-8H2,1-2H3,(H,27,28)
InChIKeySAHJXGVNNFKQKW-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.32
Rot. Bonds4

About 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid

3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156877257) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156877257
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)c1c(C2CC(C(=O)O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2NO3/c1-11(2)21-20(12-7-13(8-12)22(27)28)16-10-15(26)4-6-19(16)25(21)14-3-5-17(23)18(24)9-14/h3-6,9-13,26H,7-8H2,1-2H3,(H,27,28)
InChIKeySAHJXGVNNFKQKW-UHFFFAOYSA-N
XLogP5.32
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (CID 156877257) is 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is CC(C)c1c(C2CC(C(=O)O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is SAHJXGVNNFKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-11(2)21-20(12-7-13(8-12)22(27)28)16-10-15(26)4-6-19(16)25(21)14-3-5-17(23)18(24)9-14/h3-6,9-13,26H,7-8H2,1-2H3,(H,27,28).
What are the key properties of 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 385.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).