3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid

C30H29F3N2O5 — CID 69242739

IUPAC3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(NC(=O)C(C)(C)C)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C30H29F3N2O5/c1-17(2)39-20-12-8-19(9-13-20)35-24-15-14-22(40-21-10-6-18(7-11-21)30(31,32)33)16-23(24)25(26(35)27(36)37)34-28(38)29(3,4)5/h6-17H,1-5H3,(H,34,38)(H,36,37)
InChIKeyUSUAAZQUPZLEGD-UHFFFAOYSA-N
MW554.57 g/mol
LogP7.91
Rot. Bonds7

About 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid

3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid (PubChem CID 69242739) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
PubChem CID69242739
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(NC(=O)C(C)(C)C)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C30H29F3N2O5/c1-17(2)39-20-12-8-19(9-13-20)35-24-15-14-22(40-21-10-6-18(7-11-21)30(31,32)33)16-23(24)25(26(35)27(36)37)34-28(38)29(3,4)5/h6-17H,1-5H3,(H,34,38)(H,36,37)
InChIKeyUSUAAZQUPZLEGD-UHFFFAOYSA-N
XLogP7.91
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid (CID 69242739) is 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(NC(=O)C(C)(C)C)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid?
The InChIKey is USUAAZQUPZLEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-17(2)39-20-12-8-19(9-13-20)35-24-15-14-22(40-21-10-6-18(7-11-21)30(31,32)33)16-23(24)25(26(35)27(36)37)34-28(38)29(3,4)5/h6-17H,1-5H3,(H,34,38)(H,36,37).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid?
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 7.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid is sourced from PubChem (CID 69242739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).