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

C24H24F3NO3 — CID 44624142

IUPAC2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCCCc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C24H24F3NO3/c1-2-3-15-5-4-14(10-20(15)24(25,26)27)13-31-17-7-9-21-19(12-17)18-8-6-16(11-22(29)30)23(18)28-21/h4-5,7,9-10,12,16,28H,2-3,6,8,11,13H2,1H3,(H,29,30)
InChIKeyZVIVSGXTURPMNI-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.22
Rot. Bonds7

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

2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 44624142) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID44624142
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCCCc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C24H24F3NO3/c1-2-3-15-5-4-14(10-20(15)24(25,26)27)13-31-17-7-9-21-19(12-17)18-8-6-16(11-22(29)30)23(18)28-21/h4-5,7,9-10,12,16,28H,2-3,6,8,11,13H2,1H3,(H,29,30)
InChIKeyZVIVSGXTURPMNI-UHFFFAOYSA-N
XLogP6.22
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 44624142) is 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is CCCc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is ZVIVSGXTURPMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-2-3-15-5-4-14(10-20(15)24(25,26)27)13-31-17-7-9-21-19(12-17)18-8-6-16(11-22(29)30)23(18)28-21/h4-5,7,9-10,12,16,28H,2-3,6,8,11,13H2,1H3,(H,29,30).
What are the key properties of 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 431.45 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 44624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).