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

C24H17F6N3O3 — CID 86647643

IUPACmethyl 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
SMILESCOC(=O)CC1CCn2c1cc1cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc12
InChIInChI=1S/C24H17F6N3O3/c1-35-20(34)10-12-4-5-33-18-3-2-13(6-14(18)9-19(12)33)21-31-22(36-32-21)15-7-16(23(25,26)27)11-17(8-15)24(28,29)30/h2-3,6-9,11-12H,4-5,10H2,1H3
InChIKeyOLQPDBZCHYCVFA-UHFFFAOYSA-N
MW509.41 g/mol
LogP6.45
Rot. Bonds4

About 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

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 (PubChem CID 86647643) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID86647643
Molecular FormulaC24H17F6N3O3
Molecular Weight509.41 g/mol
Exact Mass509.12
IUPAC Namemethyl 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
SMILESCOC(=O)CC1CCn2c1cc1cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc12
InChIInChI=1S/C24H17F6N3O3/c1-35-20(34)10-12-4-5-33-18-3-2-13(6-14(18)9-19(12)33)21-31-22(36-32-21)15-7-16(23(25,26)27)11-17(8-15)24(28,29)30/h2-3,6-9,11-12H,4-5,10H2,1H3
InChIKeyOLQPDBZCHYCVFA-UHFFFAOYSA-N
XLogP6.45
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
tert-butyl 2-[7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
CID 87179763
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
3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 57398267
5-[3,5-bis(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 25110321
[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 166456484
[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760422
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
methyl 2-(5-cyclopentyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 91335184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1CCn2c1cc1cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc12.
What is the InChIKey of 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?
The InChIKey is OLQPDBZCHYCVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O3/c1-35-20(34)10-12-4-5-33-18-3-2-13(6-14(18)9-19(12)33)21-31-22(36-32-21)15-7-16(23(25,26)27)11-17(8-15)24(28,29)30/h2-3,6-9,11-12H,4-5,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 509.41 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86647643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).