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

C26H28F3NO3 — CID 44624139

IUPAC2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCC(C)(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C26H28F3NO3/c1-25(2,3)13-17-5-4-15(10-21(17)26(27,28)29)14-33-18-7-9-22-20(12-18)19-8-6-16(11-23(31)32)24(19)30-22/h4-5,7,9-10,12,16,30H,6,8,11,13-14H2,1-3H3,(H,31,32)
InChIKeyAOTKRAFWIFBWNY-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.86
Rot. Bonds6

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

2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 44624139) has the molecular formula C26H28F3NO3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID44624139
Molecular FormulaC26H28F3NO3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCC(C)(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C26H28F3NO3/c1-25(2,3)13-17-5-4-15(10-21(17)26(27,28)29)14-33-18-7-9-22-20(12-18)19-8-6-16(11-23(31)32)24(19)30-22/h4-5,7,9-10,12,16,30H,6,8,11,13-14H2,1-3H3,(H,31,32)
InChIKeyAOTKRAFWIFBWNY-UHFFFAOYSA-N
XLogP6.86
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Etrasimod
CID 44623998
2-[(1S)-5-{3-[(2-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776393
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44602504
2-(7-(4-Cyclohexyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44623997
Etrasimod, (S)-
CID 44624067
2-(7-(4-Isobutyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44624071
2-(7-(3-Cyano-4-cyclohexylbenzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44624141
2-[7-[[4-Propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624142
2-(7-(4-Cyclobutyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44624203
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 46174905
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49839234
2-[6-[[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
CID 49872599

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 44624139) is 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is CC(C)(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is AOTKRAFWIFBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3/c1-25(2,3)13-17-5-4-15(10-21(17)26(27,28)29)14-33-18-7-9-22-20(12-18)19-8-6-16(11-23(31)32)24(19)30-22/h4-5,7,9-10,12,16,30H,6,8,11,13-14H2,1-3H3,(H,31,32).
What are the key properties of 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 459.51 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 44624139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).