1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid

C31H28F3N3O4 — CID 57443245

IUPAC1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C31H28F3N3O4/c1-18(2)24-15-35-37(26-7-5-6-8-29(26)41-31(32,33)34)28(24)17-40-21-10-12-22(19(3)13-21)20-9-11-23-25(30(38)39)16-36(4)27(23)14-20/h5-16,18H,17H2,1-4H3,(H,38,39)
InChIKeyGGNHFTLUMHDWKB-UHFFFAOYSA-N
MW563.58 g/mol
LogP7.64
Rot. Bonds8

About 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid

1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid (PubChem CID 57443245) has the molecular formula C31H28F3N3O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid
PubChem CID57443245
Molecular FormulaC31H28F3N3O4
Molecular Weight563.58 g/mol
Exact Mass563.20
IUPAC Name1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C31H28F3N3O4/c1-18(2)24-15-35-37(26-7-5-6-8-29(26)41-31(32,33)34)28(24)17-40-21-10-12-22(19(3)13-21)20-9-11-23-25(30(38)39)16-36(4)27(23)14-20/h5-16,18H,17H2,1-4H3,(H,38,39)
InChIKeyGGNHFTLUMHDWKB-UHFFFAOYSA-N
XLogP7.64
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid?
The IUPAC name of 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid (CID 57443245) is 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid?
The canonical SMILES for 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1.
What is the InChIKey of 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid?
The InChIKey is GGNHFTLUMHDWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4/c1-18(2)24-15-35-37(26-7-5-6-8-29(26)41-31(32,33)34)28(24)17-40-21-10-12-22(19(3)13-21)20-9-11-23-25(30(38)39)16-36(4)27(23)14-20/h5-16,18H,17H2,1-4H3,(H,38,39).
What are the key properties of 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid?
1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]indole-3-carboxylic acid is sourced from PubChem (CID 57443245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).