ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate

C24H21F6NO3 — CID 86653863

IUPACethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
SMILESCCOC(=O)CC1CCc2c1[nH]c1ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H21F6NO3/c1-2-33-21(32)9-14-3-5-18-19-11-17(4-6-20(19)31-22(14)18)34-12-13-7-15(23(25,26)27)10-16(8-13)24(28,29)30/h4,6-8,10-11,14,31H,2-3,5,9,12H2,1H3
InChIKeyBHXVETYJHRAKJH-UHFFFAOYSA-N
MW485.42 g/mol
LogP6.77
Rot. Bonds6

About ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate

ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate (PubChem CID 86653863) has the molecular formula C24H21F6NO3 and a molecular weight of 485.42 g/mol. Its IUPAC name is ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
PubChem CID86653863
Molecular FormulaC24H21F6NO3
Molecular Weight485.42 g/mol
Exact Mass485.14
IUPAC Nameethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
SMILESCCOC(=O)CC1CCc2c1[nH]c1ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H21F6NO3/c1-2-33-21(32)9-14-3-5-18-19-11-17(4-6-20(19)31-22(14)18)34-12-13-7-15(23(25,26)27)10-16(8-13)24(28,29)30/h4,6-8,10-11,14,31H,2-3,5,9,12H2,1H3
InChIKeyBHXVETYJHRAKJH-UHFFFAOYSA-N
XLogP6.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?
The IUPAC name of ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate (CID 86653863) is ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate is CCOC(=O)CC1CCc2c1[nH]c1ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?
The InChIKey is BHXVETYJHRAKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO3/c1-2-33-21(32)9-14-3-5-18-19-11-17(4-6-20(19)31-22(14)18)34-12-13-7-15(23(25,26)27)10-16(8-13)24(28,29)30/h4,6-8,10-11,14,31H,2-3,5,9,12H2,1H3.
What are the key properties of ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?
ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate has a molecular weight of 485.42 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate is sourced from PubChem (CID 86653863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).