4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one

C26H28F3NO2 — CID 170051485

IUPAC4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
SMILESCC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc2c1C
InChIInChI=1S/C26H28F3NO2/c1-16(31)7-11-24-17(2)22-14-20(9-12-25(22)30-24)32-15-18-8-10-21(19-5-3-4-6-19)23(13-18)26(27,28)29/h8-10,12-14,19,30H,3-7,11,15H2,1-2H3
InChIKeySYPCKFUTFAKNBC-UHFFFAOYSA-N
MW443.51 g/mol
LogP7.25
Rot. Bonds7

About 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one

4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one (PubChem CID 170051485) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
PubChem CID170051485
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
SMILESCC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc2c1C
InChIInChI=1S/C26H28F3NO2/c1-16(31)7-11-24-17(2)22-14-20(9-12-25(22)30-24)32-15-18-8-10-21(19-5-3-4-6-19)23(13-18)26(27,28)29/h8-10,12-14,19,30H,3-7,11,15H2,1-2H3
InChIKeySYPCKFUTFAKNBC-UHFFFAOYSA-N
XLogP7.25
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one?
The IUPAC name of 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one (CID 170051485) is 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one?
The canonical SMILES for 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one is CC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc2c1C.
What is the InChIKey of 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one?
The InChIKey is SYPCKFUTFAKNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-16(31)7-11-24-17(2)22-14-20(9-12-25(22)30-24)32-15-18-8-10-21(19-5-3-4-6-19)23(13-18)26(27,28)29/h8-10,12-14,19,30H,3-7,11,15H2,1-2H3.
What are the key properties of 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one?
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one has a molecular weight of 443.51 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one is sourced from PubChem (CID 170051485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).