2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid

C21H17ClF3NO3 — CID 67249015

IUPAC2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid
SMILESO=C(O)CC1CCc2cc3ccc(OCc4ccc(Cl)c(C(F)(F)F)c4)cc3n21
InChIInChI=1S/C21H17ClF3NO3/c22-18-6-1-12(7-17(18)21(23,24)25)11-29-16-5-2-13-8-14-3-4-15(9-20(27)28)26(14)19(13)10-16/h1-2,5-8,10,15H,3-4,9,11H2,(H,27,28)
InChIKeyJGXPCWOOQXVNMT-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.85
Rot. Bonds5

About 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid

2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid (PubChem CID 67249015) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid
PubChem CID67249015
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid
SMILESO=C(O)CC1CCc2cc3ccc(OCc4ccc(Cl)c(C(F)(F)F)c4)cc3n21
InChIInChI=1S/C21H17ClF3NO3/c22-18-6-1-12(7-17(18)21(23,24)25)11-29-16-5-2-13-8-14-3-4-15(9-20(27)28)26(14)19(13)10-16/h1-2,5-8,10,15H,3-4,9,11H2,(H,27,28)
InChIKeyJGXPCWOOQXVNMT-UHFFFAOYSA-N
XLogP5.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
CID 175092892
tert-butyl 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67251754
(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
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
2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 166820740
2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 156769171
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
4-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)phenol
CID 117220430
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
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid?
The IUPAC name of 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid (CID 67249015) is 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid is O=C(O)CC1CCc2cc3ccc(OCc4ccc(Cl)c(C(F)(F)F)c4)cc3n21.
What is the InChIKey of 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid?
The InChIKey is JGXPCWOOQXVNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c22-18-6-1-12(7-17(18)21(23,24)25)11-29-16-5-2-13-8-14-3-4-15(9-20(27)28)26(14)19(13)10-16/h1-2,5-8,10,15H,3-4,9,11H2,(H,27,28).
What are the key properties of 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid?
2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid has a molecular weight of 423.82 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid is sourced from PubChem (CID 67249015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).