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

C28H25F3N2O5 — CID 66658137

IUPAC3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CCCC(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C28H25F3N2O5/c1-16(2)38-20-10-8-19(9-11-20)33-24-13-6-17(23-12-7-18(15-32-23)28(29,30)31)14-22(24)21(26(33)27(36)37)4-3-5-25(34)35/h6-16H,3-5H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyRQLLOCNFPXKPSA-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.60
Rot. Bonds9

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

3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 66658137) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID66658137
Molecular FormulaC28H25F3N2O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CCCC(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C28H25F3N2O5/c1-16(2)38-20-10-8-19(9-11-20)33-24-13-6-17(23-12-7-18(15-32-23)28(29,30)31)14-22(24)21(26(33)27(36)37)4-3-5-25(34)35/h6-16H,3-5H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyRQLLOCNFPXKPSA-UHFFFAOYSA-N
XLogP6.60
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 66658137) is 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(CCCC(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is RQLLOCNFPXKPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-16(2)38-20-10-8-19(9-11-20)33-24-13-6-17(23-12-7-18(15-32-23)28(29,30)31)14-22(24)21(26(33)27(36)37)4-3-5-25(34)35/h6-16H,3-5H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 526.51 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 66658137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).