2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

C26H26F3NO4 — CID 156769161

IUPAC2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc([C@@H]4CCC[C@@H]4O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)21-10-14(4-7-17(21)18-2-1-3-23(18)31)13-34-16-6-9-22-20(12-16)19-8-5-15(11-24(32)33)25(19)30-22/h4,6-7,9-10,12,15,18,23,30-31H,1-3,5,8,11,13H2,(H,32,33)/t15-,18+,23+/m1/s1
InChIKeyCERFGMXAWIDTOG-TWWFPWMWSA-N
MW473.49 g/mol
LogP5.90
Rot. Bonds6

About 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 156769161) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID156769161
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc([C@@H]4CCC[C@@H]4O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)21-10-14(4-7-17(21)18-2-1-3-23(18)31)13-34-16-6-9-22-20(12-16)19-8-5-15(11-24(32)33)25(19)30-22/h4,6-7,9-10,12,15,18,23,30-31H,1-3,5,8,11,13H2,(H,32,33)/t15-,18+,23+/m1/s1
InChIKeyCERFGMXAWIDTOG-TWWFPWMWSA-N
XLogP5.90
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-7-[[4-[(1S,2R)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 156769160
2-[(3S)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624067
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
2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 166820740
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 134156336
2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 168764667
(2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156769159
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 86653863
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
ethyl 2-[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 86653864

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 156769161) is 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc([C@@H]4CCC[C@@H]4O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is CERFGMXAWIDTOG-TWWFPWMWSA-N. The full InChI is InChI=1S/C26H26F3NO4/c27-26(28,29)21-10-14(4-7-17(21)18-2-1-3-23(18)31)13-34-16-6-9-22-20(12-16)19-8-5-15(11-24(32)33)25(19)30-22/h4,6-7,9-10,12,15,18,23,30-31H,1-3,5,8,11,13H2,(H,32,33)/t15-,18+,23+/m1/s1.
What are the key properties of 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 473.49 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-7-[[4-[(1S,2S)-2-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 156769161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).