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

C27H28F3NO2 — CID 168764667

IUPAC2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1[nH]c1ccc(CCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H28F3NO2/c28-27(29,30)23-14-17(7-10-20(23)18-3-1-2-4-18)6-5-16-8-12-24-22(13-16)21-11-9-19(15-25(32)33)26(21)31-24/h7-8,10,12-14,18-19,31H,1-6,9,11,15H2,(H,32,33)/t19-/m1/s1
InChIKeyBOVVUGPAJOMKPC-LJQANCHMSA-N
MW455.52 g/mol
LogP7.13
Rot. Bonds6

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

2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 168764667) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID168764667
Molecular FormulaC27H28F3NO2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCc2c1[nH]c1ccc(CCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H28F3NO2/c28-27(29,30)23-14-17(7-10-20(23)18-3-1-2-4-18)6-5-16-8-12-24-22(13-16)21-11-9-19(15-25(32)33)26(21)31-24/h7-8,10,12-14,18-19,31H,1-6,9,11,15H2,(H,32,33)/t19-/m1/s1
InChIKeyBOVVUGPAJOMKPC-LJQANCHMSA-N
XLogP7.13
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 168764667) is 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)C[C@H]1CCc2c1[nH]c1ccc(CCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is BOVVUGPAJOMKPC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28F3NO2/c28-27(29,30)23-14-17(7-10-20(23)18-3-1-2-4-18)6-5-16-8-12-24-22(13-16)21-11-9-19(15-25(32)33)26(21)31-24/h7-8,10,12-14,18-19,31H,1-6,9,11,15H2,(H,32,33)/t19-/m1/s1.
What are the key properties of 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 455.52 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 168764667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).