2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C23H17F3N4O4 — CID 143838254

IUPAC2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESN#CC1=CC(c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)=CC(OC(F)(F)F)C1
InChIInChI=1S/C23H17F3N4O4/c24-23(25,26)33-17-6-12(11-27)5-16(8-17)22-28-21(29-34-22)14-1-2-18-15(7-14)9-19-13(10-20(31)32)3-4-30(18)19/h1-2,5,7-9,13,17H,3-4,6,10H2,(H,31,32)
InChIKeySVBMXKLVGZUFFQ-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.80
Rot. Bonds5

About 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 143838254) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID143838254
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESN#CC1=CC(c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)=CC(OC(F)(F)F)C1
InChIInChI=1S/C23H17F3N4O4/c24-23(25,26)33-17-6-12(11-27)5-16(8-17)22-28-21(29-34-22)14-1-2-18-15(7-14)9-19-13(10-20(31)32)3-4-30(18)19/h1-2,5,7-9,13,17H,3-4,6,10H2,(H,31,32)
InChIKeySVBMXKLVGZUFFQ-UHFFFAOYSA-N
XLogP4.80
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68772399
2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68770360
2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68770577
2-[(3S)-6-[5-(5-methylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68770357
methyl 2-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 86647643
2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329584
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 87890162
2-[7-[5-(6-cyano-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid
CID 68638148
2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 89174896
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 67528201

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 143838254) is 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is N#CC1=CC(c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)=CC(OC(F)(F)F)C1.
What is the InChIKey of 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is SVBMXKLVGZUFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c24-23(25,26)33-17-6-12(11-27)5-16(8-17)22-28-21(29-34-22)14-1-2-18-15(7-14)9-19-13(10-20(31)32)3-4-30(18)19/h1-2,5,7-9,13,17H,3-4,6,10H2,(H,31,32).
What are the key properties of 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 470.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 143838254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).