[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione

C31H30F3NO3S — CID 118908949

IUPAC[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione
SMILESCOCn1c(-c2ccccc2)c(C(CC2CC2)C(OC(=S)Oc2ccccc2)C(F)(F)F)c2ccc(C)cc21
InChIInChI=1S/C31H30F3NO3S/c1-20-13-16-24-26(17-20)35(19-36-2)28(22-9-5-3-6-10-22)27(24)25(18-21-14-15-21)29(31(32,33)34)38-30(39)37-23-11-7-4-8-12-23/h3-13,16-17,21,25,29H,14-15,18-19H2,1-2H3
InChIKeySQBMBNKOSUAEOE-UHFFFAOYSA-N
MW553.65 g/mol
LogP8.42
Rot. Bonds9

About [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione

[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione (PubChem CID 118908949) has the molecular formula C31H30F3NO3S and a molecular weight of 553.65 g/mol. Its IUPAC name is [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione.

Molecular Properties

Compound Name[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione
PubChem CID118908949
Molecular FormulaC31H30F3NO3S
Molecular Weight553.65 g/mol
Exact Mass553.19
IUPAC Name[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione
SMILESCOCn1c(-c2ccccc2)c(C(CC2CC2)C(OC(=S)Oc2ccccc2)C(F)(F)F)c2ccc(C)cc21
InChIInChI=1S/C31H30F3NO3S/c1-20-13-16-24-26(17-20)35(19-36-2)28(22-9-5-3-6-10-22)27(24)25(18-21-14-15-21)29(31(32,33)34)38-30(39)37-23-11-7-4-8-12-23/h3-13,16-17,21,25,29H,14-15,18-19H2,1-2H3
InChIKeySQBMBNKOSUAEOE-UHFFFAOYSA-N
XLogP8.42
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione?
The IUPAC name of [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione (CID 118908949) is [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione.
What is the SMILES notation for [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione?
The canonical SMILES for [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione is COCn1c(-c2ccccc2)c(C(CC2CC2)C(OC(=S)Oc2ccccc2)C(F)(F)F)c2ccc(C)cc21.
What is the InChIKey of [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione?
The InChIKey is SQBMBNKOSUAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO3S/c1-20-13-16-24-26(17-20)35(19-36-2)28(22-9-5-3-6-10-22)27(24)25(18-21-14-15-21)29(31(32,33)34)38-30(39)37-23-11-7-4-8-12-23/h3-13,16-17,21,25,29H,14-15,18-19H2,1-2H3.
What are the key properties of [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione?
[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione has a molecular weight of 553.65 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione is sourced from PubChem (CID 118908949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).