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

C22H20F3NO3 — CID 166820740

IUPAC2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCc1ccc(COc2ccc3[nH]c4c(c3c2)CC[C@@H]4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-12-2-3-13(8-18(12)22(23,24)25)11-29-15-5-7-19-17(10-15)16-6-4-14(9-20(27)28)21(16)26-19/h2-3,5,7-8,10,14,26H,4,6,9,11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyOTUVJNFPGHSOEN-CQSZACIVSA-N
MW403.40 g/mol
LogP5.58
Rot. Bonds5

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

2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 166820740) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID166820740
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCc1ccc(COc2ccc3[nH]c4c(c3c2)CC[C@@H]4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-12-2-3-13(8-18(12)22(23,24)25)11-29-15-5-7-19-17(10-15)16-6-4-14(9-20(27)28)21(16)26-19/h2-3,5,7-8,10,14,26H,4,6,9,11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyOTUVJNFPGHSOEN-CQSZACIVSA-N
XLogP5.58
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 166820740) is 2-[(3R)-7-[[4-methyl-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-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is Cc1ccc(COc2ccc3[nH]c4c(c3c2)CC[C@@H]4CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is OTUVJNFPGHSOEN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-12-2-3-13(8-18(12)22(23,24)25)11-29-15-5-7-19-17(10-15)16-6-4-14(9-20(27)28)21(16)26-19/h2-3,5,7-8,10,14,26H,4,6,9,11H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 403.40 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 166820740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).