3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate

C25H27ClF3NO4S — CID 162427538

IUPAC3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1ccc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc(Cl)c21
InChIInChI=1S/C25H27ClF3NO4S/c1-35(31,32)34-12-4-10-30-11-9-19-14-20(15-23(26)24(19)30)33-16-17-7-8-21(18-5-2-3-6-18)22(13-17)25(27,28)29/h7-9,11,13-15,18H,2-6,10,12,16H2,1H3
InChIKeyFPIXJVGZNYUCCU-UHFFFAOYSA-N
MW530.01 g/mol
LogP6.92
Rot. Bonds9

About 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate

3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate (PubChem CID 162427538) has the molecular formula C25H27ClF3NO4S and a molecular weight of 530.01 g/mol. Its IUPAC name is 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate
PubChem CID162427538
Molecular FormulaC25H27ClF3NO4S
Molecular Weight530.01 g/mol
Exact Mass529.13
IUPAC Name3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1ccc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc(Cl)c21
InChIInChI=1S/C25H27ClF3NO4S/c1-35(31,32)34-12-4-10-30-11-9-19-14-20(15-23(26)24(19)30)33-16-17-7-8-21(18-5-2-3-6-18)22(13-17)25(27,28)29/h7-9,11,13-15,18H,2-6,10,12,16H2,1H3
InChIKeyFPIXJVGZNYUCCU-UHFFFAOYSA-N
XLogP6.92
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
CID 162427543
3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]cyclobutane-1-carboxylic acid
CID 166070759
2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
CID 170313430
[4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-propan-2-ylphenyl]methanol
CID 146669389
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
1-cyclopentyl-4-[(3-methoxy-4-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 146669877
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-2-yl]propanoic acid
CID 146663400
4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline
CID 166786757
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
1-cyclohexyl-4-ethyl-2-(trifluoromethyl)benzene
CID 126723002

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate (CID 162427538) is 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate is CS(=O)(=O)OCCCn1ccc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc(Cl)c21.
What is the InChIKey of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate?
The InChIKey is FPIXJVGZNYUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO4S/c1-35(31,32)34-12-4-10-30-11-9-19-14-20(15-23(26)24(19)30)33-16-17-7-8-21(18-5-2-3-6-18)22(13-17)25(27,28)29/h7-9,11,13-15,18H,2-6,10,12,16H2,1H3.
What are the key properties of 3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate?
3-[7-chloro-5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]propyl methanesulfonate has a molecular weight of 530.01 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]propyl methanesulfonate is sourced from PubChem (CID 162427538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).