3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid

C26H25ClF3NO3 — CID 166070759

IUPAC3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2ccc3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)cc(Cl)c32)C1
InChIInChI=1S/C26H25ClF3NO3/c27-23-13-20(12-17-7-8-31(24(17)23)19-10-18(11-19)25(32)33)34-14-15-5-6-21(16-3-1-2-4-16)22(9-15)26(28,29)30/h5-9,12-13,16,18-19H,1-4,10-11,14H2,(H,32,33)
InChIKeyDRZVNQRYAVMIBJ-UHFFFAOYSA-N
MW491.94 g/mol
LogP7.59
Rot. Bonds6

About 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid

3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 166070759) has the molecular formula C26H25ClF3NO3 and a molecular weight of 491.94 g/mol. Its IUPAC name is 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID166070759
Molecular FormulaC26H25ClF3NO3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2ccc3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)cc(Cl)c32)C1
InChIInChI=1S/C26H25ClF3NO3/c27-23-13-20(12-17-7-8-31(24(17)23)19-10-18(11-19)25(32)33)34-14-15-5-6-21(16-3-1-2-4-16)22(9-15)26(28,29)30/h5-9,12-13,16,18-19H,1-4,10-11,14H2,(H,32,33)
InChIKeyDRZVNQRYAVMIBJ-UHFFFAOYSA-N
XLogP7.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate
CID 162427538
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
CID 162427543
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
CID 170313430
3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 146661528
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 66854511
3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-2-yl]propanoic acid
CID 146663400
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 118662621

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid (CID 166070759) is 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(n2ccc3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)cc(Cl)c32)C1.
What is the InChIKey of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is DRZVNQRYAVMIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO3/c27-23-13-20(12-17-7-8-31(24(17)23)19-10-18(11-19)25(32)33)34-14-15-5-6-21(16-3-1-2-4-16)22(9-15)26(28,29)30/h5-9,12-13,16,18-19H,1-4,10-11,14H2,(H,32,33).
What are the key properties of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid?
3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 491.94 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166070759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).