6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid

C31H22F3N3O3 — CID 69233960

IUPAC6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(-c3cccc(-c4ccc5cc(C(=O)O)[nH]c5c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C31H22F3N3O3/c1-17-6-7-23(18(2)10-17)16-37-28(14-25(31(32,33)34)24(15-35)29(37)38)22-5-3-4-19(11-22)20-8-9-21-13-27(30(39)40)36-26(21)12-20/h3-14,36H,16H2,1-2H3,(H,39,40)
InChIKeyDZOLOKQRZHWHBP-UHFFFAOYSA-N
MW541.53 g/mol
LogP6.92
Rot. Bonds5

About 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid

6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid (PubChem CID 69233960) has the molecular formula C31H22F3N3O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid
PubChem CID69233960
Molecular FormulaC31H22F3N3O3
Molecular Weight541.53 g/mol
Exact Mass541.16
IUPAC Name6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(-c3cccc(-c4ccc5cc(C(=O)O)[nH]c5c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C31H22F3N3O3/c1-17-6-7-23(18(2)10-17)16-37-28(14-25(31(32,33)34)24(15-35)29(37)38)22-5-3-4-19(11-22)20-8-9-21-13-27(30(39)40)36-26(21)12-20/h3-14,36H,16H2,1-2H3,(H,39,40)
InChIKeyDZOLOKQRZHWHBP-UHFFFAOYSA-N
XLogP6.92
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid (CID 69233960) is 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid is Cc1ccc(Cn2c(-c3cccc(-c4ccc5cc(C(=O)O)[nH]c5c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is DZOLOKQRZHWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O3/c1-17-6-7-23(18(2)10-17)16-37-28(14-25(31(32,33)34)24(15-35)29(37)38)22-5-3-4-19(11-22)20-8-9-21-13-27(30(39)40)36-26(21)12-20/h3-14,36H,16H2,1-2H3,(H,39,40).
What are the key properties of 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid?
6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 541.53 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).