3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid

C25H14F5NO3 — CID 70983258

IUPAC3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)c(C#Cc2cc(F)cc(F)c2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C25H14F5NO3/c1-31-21-12-22(32)19(24(33)34)11-18(21)16(7-6-13-8-14(26)10-15(27)9-13)23(31)17-4-2-3-5-20(17)25(28,29)30/h2-5,8-12,32H,1H3,(H,33,34)
InChIKeyWCKYGDPHRQJMGU-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.95
Rot. Bonds2

About 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid

3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid (PubChem CID 70983258) has the molecular formula C25H14F5NO3 and a molecular weight of 471.38 g/mol. Its IUPAC name is 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid
PubChem CID70983258
Molecular FormulaC25H14F5NO3
Molecular Weight471.38 g/mol
Exact Mass471.09
IUPAC Name3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)c(C#Cc2cc(F)cc(F)c2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C25H14F5NO3/c1-31-21-12-22(32)19(24(33)34)11-18(21)16(7-6-13-8-14(26)10-15(27)9-13)23(31)17-4-2-3-5-20(17)25(28,29)30/h2-5,8-12,32H,1H3,(H,33,34)
InChIKeyWCKYGDPHRQJMGU-UHFFFAOYSA-N
XLogP5.95
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
The IUPAC name of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid (CID 70983258) is 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid is Cn1c(-c2ccccc2C(F)(F)F)c(C#Cc2cc(F)cc(F)c2)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
The InChIKey is WCKYGDPHRQJMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F5NO3/c1-31-21-12-22(32)19(24(33)34)11-18(21)16(7-6-13-8-14(26)10-15(27)9-13)23(31)17-4-2-3-5-20(17)25(28,29)30/h2-5,8-12,32H,1H3,(H,33,34).
What are the key properties of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid?
3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid has a molecular weight of 471.38 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 70983258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).