1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate

C19H15ClF3NO4 — CID 174443865

IUPAC1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate
SMILESCC(OC=O)c1cn(Cc2ccc(OC(F)(F)F)c(Cl)c2)c2ccc(O)cc12
InChIInChI=1S/C19H15ClF3NO4/c1-11(27-10-25)15-9-24(17-4-3-13(26)7-14(15)17)8-12-2-5-18(16(20)6-12)28-19(21,22)23/h2-7,9-11,26H,8H2,1H3
InChIKeyGPYZMUKCSYCYJD-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.18
Rot. Bonds6

About 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate

1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate (PubChem CID 174443865) has the molecular formula C19H15ClF3NO4 and a molecular weight of 413.78 g/mol. Its IUPAC name is 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate.

Molecular Properties

Compound Name1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate
PubChem CID174443865
Molecular FormulaC19H15ClF3NO4
Molecular Weight413.78 g/mol
Exact Mass413.06
IUPAC Name1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate
SMILESCC(OC=O)c1cn(Cc2ccc(OC(F)(F)F)c(Cl)c2)c2ccc(O)cc12
InChIInChI=1S/C19H15ClF3NO4/c1-11(27-10-25)15-9-24(17-4-3-13(26)7-14(15)17)8-12-2-5-18(16(20)6-12)28-19(21,22)23/h2-7,9-11,26H,8H2,1H3
InChIKeyGPYZMUKCSYCYJD-UHFFFAOYSA-N
XLogP5.18
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate?
The IUPAC name of 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate (CID 174443865) is 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate.
What is the SMILES notation for 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate?
The canonical SMILES for 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate is CC(OC=O)c1cn(Cc2ccc(OC(F)(F)F)c(Cl)c2)c2ccc(O)cc12.
What is the InChIKey of 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate?
The InChIKey is GPYZMUKCSYCYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO4/c1-11(27-10-25)15-9-24(17-4-3-13(26)7-14(15)17)8-12-2-5-18(16(20)6-12)28-19(21,22)23/h2-7,9-11,26H,8H2,1H3.
What are the key properties of 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate?
1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate has a molecular weight of 413.78 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate is sourced from PubChem (CID 174443865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).