2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C24H23F2NO5 — CID 69488189

IUPAC2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)C1CCC1)c(C)n2C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H23F2NO5/c1-13-20(21(23(29)30)14-4-3-5-14)18-12-17(31-2)10-11-19(18)27(13)22(28)15-6-8-16(9-7-15)32-24(25)26/h6-12,14,21,24H,3-5H2,1-2H3,(H,29,30)
InChIKeyWAJZFXDFFDNECU-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.22
Rot. Bonds7

About 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid

2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 69488189) has the molecular formula C24H23F2NO5 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID69488189
Molecular FormulaC24H23F2NO5
Molecular Weight443.45 g/mol
Exact Mass443.15
IUPAC Name2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)C1CCC1)c(C)n2C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H23F2NO5/c1-13-20(21(23(29)30)14-4-3-5-14)18-12-17(31-2)10-11-19(18)27(13)22(28)15-6-8-16(9-7-15)32-24(25)26/h6-12,14,21,24H,3-5H2,1-2H3,(H,29,30)
InChIKeyWAJZFXDFFDNECU-UHFFFAOYSA-N
XLogP5.22
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 69488189) is 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(C(C(=O)O)C1CCC1)c(C)n2C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is WAJZFXDFFDNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO5/c1-13-20(21(23(29)30)14-4-3-5-14)18-12-17(31-2)10-11-19(18)27(13)22(28)15-6-8-16(9-7-15)32-24(25)26/h6-12,14,21,24H,3-5H2,1-2H3,(H,29,30).
What are the key properties of 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 443.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69488189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).