ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate

C19H15ClF3NO4 — CID 22259366

IUPACethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(O)ccc2n1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H15ClF3NO4/c1-2-27-18(26)16-9-12-8-13(25)4-5-15(12)24(16)10-11-3-6-17(14(20)7-11)28-19(21,22)23/h3-9,25H,2,10H2,1H3
InChIKeyKNBLQUJNHRRPFU-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.12
Rot. Bonds5

About ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate

ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate (PubChem CID 22259366) has the molecular formula C19H15ClF3NO4 and a molecular weight of 413.78 g/mol. Its IUPAC name is ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate
PubChem CID22259366
Molecular FormulaC19H15ClF3NO4
Molecular Weight413.78 g/mol
Exact Mass413.06
IUPAC Nameethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(O)ccc2n1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H15ClF3NO4/c1-2-27-18(26)16-9-12-8-13(25)4-5-15(12)24(16)10-11-3-6-17(14(20)7-11)28-19(21,22)23/h3-9,25H,2,10H2,1H3
InChIKeyKNBLQUJNHRRPFU-UHFFFAOYSA-N
XLogP5.12
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 141247478
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
ethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-hydroxyindole-2-carboxylate
CID 142737066
1-[(3,4-dichlorophenyl)methyl]-2-methylindol-5-ol
CID 174670552
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
CID 22718732
1-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindol-3-yl]ethyl formate
CID 174443865
ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate
CID 22259369

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate?
The IUPAC name of ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate (CID 22259366) is ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate is CCOC(=O)c1cc2cc(O)ccc2n1Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate?
The InChIKey is KNBLQUJNHRRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO4/c1-2-27-18(26)16-9-12-8-13(25)4-5-15(12)24(16)10-11-3-6-17(14(20)7-11)28-19(21,22)23/h3-9,25H,2,10H2,1H3.
What are the key properties of ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate?
ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate has a molecular weight of 413.78 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate is sourced from PubChem (CID 22259366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).