2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid

C21H17F3N2O4 — CID 170751354

IUPAC2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
SMILESNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)30-15-5-4-12-8-17(19(25)29)26(16(12)10-15)14-3-1-2-13(9-14)20(6-7-20)11-18(27)28/h1-5,8-10H,6-7,11H2,(H2,25,29)(H,27,28)
InChIKeyDCZXAKALORHNJG-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.13
Rot. Bonds6

About 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid

2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid (PubChem CID 170751354) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
PubChem CID170751354
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
SMILESNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)30-15-5-4-12-8-17(19(25)29)26(16(12)10-15)14-3-1-2-13(9-14)20(6-7-20)11-18(27)28/h1-5,8-10H,6-7,11H2,(H2,25,29)(H,27,28)
InChIKeyDCZXAKALORHNJG-UHFFFAOYSA-N
XLogP4.13
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid (CID 170751354) is 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid is NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid?
The InChIKey is DCZXAKALORHNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c22-21(23,24)30-15-5-4-12-8-17(19(25)29)26(16(12)10-15)14-3-1-2-13(9-14)20(6-7-20)11-18(27)28/h1-5,8-10H,6-7,11H2,(H2,25,29)(H,27,28).
What are the key properties of 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid?
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid has a molecular weight of 418.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 170751354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).