ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate

C16H13ClF3NO2 — CID 76962654

IUPACethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate
SMILESCCOC(=O)n1c(C2=CCC2)c(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF3NO2/c1-2-23-15(22)21-12-7-6-10(17)8-11(12)13(16(18,19)20)14(21)9-4-3-5-9/h4,6-8H,2-3,5H2,1H3
InChIKeyVSADVAHNRBTTNR-UHFFFAOYSA-N
MW343.73 g/mol
LogP5.50
Rot. Bonds2

About ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate

ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate (PubChem CID 76962654) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate
PubChem CID76962654
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Nameethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate
SMILESCCOC(=O)n1c(C2=CCC2)c(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF3NO2/c1-2-23-15(22)21-12-7-6-10(17)8-11(12)13(16(18,19)20)14(21)9-4-3-5-9/h4,6-8H,2-3,5H2,1H3
InChIKeyVSADVAHNRBTTNR-UHFFFAOYSA-N
XLogP5.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.73
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxylate
CID 136880134
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
CID 18368133
ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84612169
ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate
CID 18367747
ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
CID 118140091
ethyl 2-(5-chloro-1-ethylindol-3-yl)-2-hydroxyacetate
CID 115073244
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 2-amino-2-(5-chloro-1-methylindol-3-yl)acetate
CID 115073226
ethyl 7-chloro-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate
CID 44561388

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate (CID 76962654) is ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate is CCOC(=O)n1c(C2=CCC2)c(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is VSADVAHNRBTTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c1-2-23-15(22)21-12-7-6-10(17)8-11(12)13(16(18,19)20)14(21)9-4-3-5-9/h4,6-8H,2-3,5H2,1H3.
What are the key properties of ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate?
ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 343.73 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(cyclobuten-1-yl)-3-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 76962654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).