3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid

C24H17F3N4O5 — CID 67431309

IUPAC3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)c(-c2ccc(C(N)=O)cc2C(F)(F)F)cn3C(=O)O)ccn1
InChIInChI=1S/C24H17F3N4O5/c1-29-22(33)19-10-14(6-7-30-19)36-13-3-5-20-16(9-13)17(11-31(20)23(34)35)15-4-2-12(21(28)32)8-18(15)24(25,26)27/h2-11H,1H3,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyTWDHJCDMTMMFGX-UHFFFAOYSA-N
MW498.42 g/mol
LogP4.50
Rot. Bonds5

About 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid

3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid (PubChem CID 67431309) has the molecular formula C24H17F3N4O5 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid
PubChem CID67431309
Molecular FormulaC24H17F3N4O5
Molecular Weight498.42 g/mol
Exact Mass498.12
IUPAC Name3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)c(-c2ccc(C(N)=O)cc2C(F)(F)F)cn3C(=O)O)ccn1
InChIInChI=1S/C24H17F3N4O5/c1-29-22(33)19-10-14(6-7-30-19)36-13-3-5-20-16(9-13)17(11-31(20)23(34)35)15-4-2-12(21(28)32)8-18(15)24(25,26)27/h2-11H,1H3,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyTWDHJCDMTMMFGX-UHFFFAOYSA-N
XLogP4.50
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid?
The IUPAC name of 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid (CID 67431309) is 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid.
What is the SMILES notation for 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid?
The canonical SMILES for 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid is CNC(=O)c1cc(Oc2ccc3c(c2)c(-c2ccc(C(N)=O)cc2C(F)(F)F)cn3C(=O)O)ccn1.
What is the InChIKey of 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid?
The InChIKey is TWDHJCDMTMMFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O5/c1-29-22(33)19-10-14(6-7-30-19)36-13-3-5-20-16(9-13)17(11-31(20)23(34)35)15-4-2-12(21(28)32)8-18(15)24(25,26)27/h2-11H,1H3,(H2,28,32)(H,29,33)(H,34,35).
What are the key properties of 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid?
3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid has a molecular weight of 498.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid is sourced from PubChem (CID 67431309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).