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

C30H22F3N3O5 — CID 66657793

IUPAC3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(-c3cncc(C(=O)O)c3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C30H22F3N3O5/c1-16(2)41-22-7-5-21(6-8-22)36-25-10-3-17(24-9-4-20(15-35-24)30(31,32)33)12-23(25)26(27(36)29(39)40)18-11-19(28(37)38)14-34-13-18/h3-16H,1-2H3,(H,37,38)(H,39,40)
InChIKeyKUBGIDOPPDVZEG-UHFFFAOYSA-N
MW561.52 g/mol
LogP6.96
Rot. Bonds7

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

3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 66657793) has the molecular formula C30H22F3N3O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID66657793
Molecular FormulaC30H22F3N3O5
Molecular Weight561.52 g/mol
Exact Mass561.15
IUPAC Name3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(-c3cncc(C(=O)O)c3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C30H22F3N3O5/c1-16(2)41-22-7-5-21(6-8-22)36-25-10-3-17(24-9-4-20(15-35-24)30(31,32)33)12-23(25)26(27(36)29(39)40)18-11-19(28(37)38)14-34-13-18/h3-16H,1-2H3,(H,37,38)(H,39,40)
InChIKeyKUBGIDOPPDVZEG-UHFFFAOYSA-N
XLogP6.96
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 66657793) is 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(-c3cncc(C(=O)O)c3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is KUBGIDOPPDVZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O5/c1-16(2)41-22-7-5-21(6-8-22)36-25-10-3-17(24-9-4-20(15-35-24)30(31,32)33)12-23(25)26(27(36)29(39)40)18-11-19(28(37)38)14-34-13-18/h3-16H,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 561.52 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxy-3-pyridinyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 66657793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).