3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole

C26H25ClF3NO2 — CID 146663488

IUPAC3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole
SMILESC=C(CCc1[nH]c2ccc(OCc3ccc(C4=CCCC4)c(C(F)(F)F)c3)cc2c1Cl)OC
InChIInChI=1S/C26H25ClF3NO2/c1-16(32-2)7-11-24-25(27)21-14-19(9-12-23(21)31-24)33-15-17-8-10-20(18-5-3-4-6-18)22(13-17)26(28,29)30/h5,8-10,12-14,31H,1,3-4,6-7,11,15H2,2H3
InChIKeyHCYPSMDPWOEPNM-UHFFFAOYSA-N
MW475.94 g/mol
LogP8.08
Rot. Bonds8

About 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole

3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole (PubChem CID 146663488) has the molecular formula C26H25ClF3NO2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole.

Molecular Properties

Compound Name3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole
PubChem CID146663488
Molecular FormulaC26H25ClF3NO2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole
SMILESC=C(CCc1[nH]c2ccc(OCc3ccc(C4=CCCC4)c(C(F)(F)F)c3)cc2c1Cl)OC
InChIInChI=1S/C26H25ClF3NO2/c1-16(32-2)7-11-24-25(27)21-14-19(9-12-23(21)31-24)33-15-17-8-10-20(18-5-3-4-6-18)22(13-17)26(28,29)30/h5,8-10,12-14,31H,1,3-4,6-7,11,15H2,2H3
InChIKeyHCYPSMDPWOEPNM-UHFFFAOYSA-N
XLogP8.08
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
4-(bromomethyl)-1-(cyclopenten-1-yl)-2-(trifluoromethyl)benzene
CID 146663955
4-[3-chloro-5-[(4-cyclobutyl-3-methylphenyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[(4-cyclohexyl-3-methylphenyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[[4-(cyclopenten-1-yl)-3-methylphenyl]methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[5-[(4-cyclopentyl-3-methylphenyl)methoxy]-7-fluoro-1H-indol-2-yl]butan-2-one;4-[5-[(4-cyclopentyl-3-methylphenyl)methoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]butan-2-one
CID 163598561
methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 146661163
[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 66632831
[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]methanamine
CID 66632832
methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 163795173
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 166820740
7-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 141379893
methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 163965102

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole?
The IUPAC name of 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole (CID 146663488) is 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole.
What is the SMILES notation for 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole?
The canonical SMILES for 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole is C=C(CCc1[nH]c2ccc(OCc3ccc(C4=CCCC4)c(C(F)(F)F)c3)cc2c1Cl)OC.
What is the InChIKey of 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole?
The InChIKey is HCYPSMDPWOEPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO2/c1-16(32-2)7-11-24-25(27)21-14-19(9-12-23(21)31-24)33-15-17-8-10-20(18-5-3-4-6-18)22(13-17)26(28,29)30/h5,8-10,12-14,31H,1,3-4,6-7,11,15H2,2H3.
What are the key properties of 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole?
3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole has a molecular weight of 475.94 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole is sourced from PubChem (CID 146663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).