1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

C20H18F3NO3 — CID 145369081

IUPAC1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
SMILESCC(C)n1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H18F3NO3/c1-12(2)24-16(11-15-10-14(19(25)26)5-8-18(15)24)9-13-3-6-17(7-4-13)27-20(21,22)23/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKeyWKVUPWVDTLYWJB-UHFFFAOYSA-N
MW377.36 g/mol
LogP5.41
Rot. Bonds5

About 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid (PubChem CID 145369081) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
PubChem CID145369081
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
SMILESCC(C)n1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H18F3NO3/c1-12(2)24-16(11-15-10-14(19(25)26)5-8-18(15)24)9-13-3-6-17(7-4-13)27-20(21,22)23/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKeyWKVUPWVDTLYWJB-UHFFFAOYSA-N
XLogP5.41
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid (CID 145369081) is 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid is CC(C)n1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is WKVUPWVDTLYWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-12(2)24-16(11-15-10-14(19(25)26)5-8-18(15)24)9-13-3-6-17(7-4-13)27-20(21,22)23/h3-8,10-12H,9H2,1-2H3,(H,25,26).
What are the key properties of 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid?
1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 145369081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).