ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid

C21H22F3NO2 — CID 155739241

IUPACethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
SMILESCC.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C19H16F3NO2.C2H6/c1-2-23-11-15(18(24)25)17-13(4-3-5-16(17)23)10-12-6-8-14(9-7-12)19(20,21)22;1-2/h3-9,11H,2,10H2,1H3,(H,24,25);1-2H3
InChIKeyGUYMLXRPPJJFRC-UHFFFAOYSA-N
MW377.41 g/mol
LogP6.00
Rot. Bonds4

About ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid

ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid (PubChem CID 155739241) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
PubChem CID155739241
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nameethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
SMILESCC.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C19H16F3NO2.C2H6/c1-2-23-11-15(18(24)25)17-13(4-3-5-16(17)23)10-12-6-8-14(9-7-12)19(20,21)22;1-2/h3-9,11H,2,10H2,1H3,(H,24,25);1-2H3
InChIKeyGUYMLXRPPJJFRC-UHFFFAOYSA-N
XLogP6.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 155391692
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
1-[1-ethyl-4-(trifluoromethyl)indol-3-yl]ethanone
CID 117119559
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
1-(1-ethyl-4-methylindol-3-yl)ethanone
CID 117119610
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117119580
1-(1-ethyl-3-methylindol-4-yl)propan-2-one
CID 117204377
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
CID 117119563
3-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 174701128

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The IUPAC name of ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid (CID 155739241) is ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid is CC.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The InChIKey is GUYMLXRPPJJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2.C2H6/c1-2-23-11-15(18(24)25)17-13(4-3-5-16(17)23)10-12-6-8-14(9-7-12)19(20,21)22;1-2/h3-9,11H,2,10H2,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid has a molecular weight of 377.41 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 155739241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).