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

C28H25F3N2O5 — CID 69469487

IUPAC3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C(=O)O)c(CCCC(=O)O)c23)cc1
InChIInChI=1S/C28H25F3N2O5/c1-15(2)38-18-9-6-16(7-10-18)24-19(21-12-8-17(14-32-21)28(29,30)31)11-13-22-25(24)20(4-3-5-23(34)35)26(33-22)27(36)37/h6-15,33H,3-5H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyYIXHTGZSSSYEMO-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.81
Rot. Bonds9

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

3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid (PubChem CID 69469487) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
PubChem CID69469487
Molecular FormulaC28H25F3N2O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C(=O)O)c(CCCC(=O)O)c23)cc1
InChIInChI=1S/C28H25F3N2O5/c1-15(2)38-18-9-6-16(7-10-18)24-19(21-12-8-17(14-32-21)28(29,30)31)11-13-22-25(24)20(4-3-5-23(34)35)26(33-22)27(36)37/h6-15,33H,3-5H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyYIXHTGZSSSYEMO-UHFFFAOYSA-N
XLogP6.81
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid (CID 69469487) is 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid is CC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C(=O)O)c(CCCC(=O)O)c23)cc1.
What is the InChIKey of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?
The InChIKey is YIXHTGZSSSYEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-15(2)38-18-9-6-16(7-10-18)24-19(21-12-8-17(14-32-21)28(29,30)31)11-13-22-25(24)20(4-3-5-23(34)35)26(33-22)27(36)37/h6-15,33H,3-5H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?
3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid has a molecular weight of 526.51 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69469487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).