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

C26H26F3NO4 — CID 156769171

IUPAC2-[(3S)-7-[[4-[(1S,3S)-3-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]4CC[C@H](O)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)22-9-14(1-6-19(22)15-2-4-17(31)10-15)13-34-18-5-8-23-21(12-18)20-7-3-16(11-24(32)33)25(20)30-23/h1,5-6,8-9,12,15-17,30-31H,2-4,7,10-11,13H2,(H,32,33)/t15-,16-,17-/m0/s1
InChIKeyYBEZYOAWFBWNOH-ULQDDVLXSA-N
MW473.49 g/mol
LogP5.90
Rot. Bonds6

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

2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 156769171) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID156769171
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name2-[(3S)-7-[[4-[(1S,3S)-3-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]4CC[C@H](O)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)22-9-14(1-6-19(22)15-2-4-17(31)10-15)13-34-18-5-8-23-21(12-18)20-7-3-16(11-24(32)33)25(20)30-23/h1,5-6,8-9,12,15-17,30-31H,2-4,7,10-11,13H2,(H,32,33)/t15-,16-,17-/m0/s1
InChIKeyYBEZYOAWFBWNOH-ULQDDVLXSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-[[4-[(1S,3S)-3-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]4CC[C@H](O)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is YBEZYOAWFBWNOH-ULQDDVLXSA-N. The full InChI is InChI=1S/C26H26F3NO4/c27-26(28,29)22-9-14(1-6-19(22)15-2-4-17(31)10-15)13-34-18-5-8-23-21(12-18)20-7-3-16(11-24(32)33)25(20)30-23/h1,5-6,8-9,12,15-17,30-31H,2-4,7,10-11,13H2,(H,32,33)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[(3S)-7-[[4-[(1S,3S)-3-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-[(3S)-7-[[4-[(1S,3S)-3-hydroxycyclopentyl]-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 156769171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).