2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H17F3N2O4 — CID 58329584

IUPAC2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESN#Cc1cc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc(OC(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-6-13(11-26)5-14(7-18)12-30-17-1-2-19-16(8-17)9-20-15(10-21(28)29)3-4-27(19)20/h1-2,5-9,15H,3-4,10,12H2,(H,28,29)
InChIKeyPFPJPOLAMPIPGS-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.95
Rot. Bonds6

About 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 58329584) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID58329584
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESN#Cc1cc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc(OC(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-6-13(11-26)5-14(7-18)12-30-17-1-2-19-16(8-17)9-20-15(10-21(28)29)3-4-27(19)20/h1-2,5-9,15H,3-4,10,12H2,(H,28,29)
InChIKeyPFPJPOLAMPIPGS-UHFFFAOYSA-N
XLogP4.95
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329614
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-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67250193
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67251117
tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67249284
tert-butyl 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67251754
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
1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930875
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 58329584) is 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is N#Cc1cc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc(OC(F)(F)F)c1.
What is the InChIKey of 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is PFPJPOLAMPIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-6-13(11-26)5-14(7-18)12-30-17-1-2-19-16(8-17)9-20-15(10-21(28)29)3-4-27(19)20/h1-2,5-9,15H,3-4,10,12H2,(H,28,29).
What are the key properties of 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 430.38 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 58329584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).