2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H19F3N2O4 — CID 58329583

IUPAC2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESNC(=O)c1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)17-7-12(1-3-16(17)21(26)30)11-31-15-2-4-18-14(8-15)9-19-13(10-20(28)29)5-6-27(18)19/h1-4,7-9,13H,5-6,10-11H2,(H2,26,30)(H,28,29)
InChIKeyDJWFHSYQGCJOFA-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.30
Rot. Bonds6

About 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 58329583) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID58329583
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESNC(=O)c1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)17-7-12(1-3-16(17)21(26)30)11-31-15-2-4-18-14(8-15)9-19-13(10-20(28)29)5-6-27(18)19/h1-4,7-9,13H,5-6,10-11H2,(H2,26,30)(H,28,29)
InChIKeyDJWFHSYQGCJOFA-UHFFFAOYSA-N
XLogP4.30
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(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-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67251754
2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67251117
ethyl 2-[6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 78032757
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-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329584
tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 53378131
tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67249284
potassium;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;acetate
CID 172717433
4-(cyclopropylmethyl)-2-(trifluoromethyl)benzamide
CID 165345913

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 58329583) is 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is NC(=O)c1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is DJWFHSYQGCJOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c23-22(24,25)17-7-12(1-3-16(17)21(26)30)11-31-15-2-4-18-14(8-15)9-19-13(10-20(28)29)5-6-27(18)19/h1-4,7-9,13H,5-6,10-11H2,(H2,26,30)(H,28,29).
What are the key properties of 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 432.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 58329583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).