3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

C24H18ClF3N2O3 — CID 68697213

IUPAC3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C24H18ClF3N2O3/c1-13(2)33-17-7-5-16(6-8-17)30-20-10-3-14(11-18(20)21(25)22(30)23(31)32)19-9-4-15(12-29-19)24(26,27)28/h3-13H,1-2H3,(H,31,32)
InChIKeyYZJKABHVNULQLT-UHFFFAOYSA-N
MW474.87 g/mol
LogP6.85
Rot. Bonds5

About 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 68697213) has the molecular formula C24H18ClF3N2O3 and a molecular weight of 474.87 g/mol. Its IUPAC name is 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID68697213
Molecular FormulaC24H18ClF3N2O3
Molecular Weight474.87 g/mol
Exact Mass474.10
IUPAC Name3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C24H18ClF3N2O3/c1-13(2)33-17-7-5-16(6-8-17)30-20-10-3-14(11-18(20)21(25)22(30)23(31)32)19-9-4-15(12-29-19)24(26,27)28/h3-13H,1-2H3,(H,31,32)
InChIKeyYZJKABHVNULQLT-UHFFFAOYSA-N
XLogP6.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 68697213) is 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is YZJKABHVNULQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O3/c1-13(2)33-17-7-5-16(6-8-17)30-20-10-3-14(11-18(20)21(25)22(30)23(31)32)19-9-4-15(12-29-19)24(26,27)28/h3-13H,1-2H3,(H,31,32).
What are the key properties of 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 474.87 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 68697213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).