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

C28H30F3NO3 — CID 44624270

IUPAC2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(CC4CCCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)24-13-18(6-7-19(24)12-17-4-2-1-3-5-17)16-35-21-9-11-25-23(15-21)22-10-8-20(14-26(33)34)27(22)32-25/h6-7,9,11,13,15,17,20,32H,1-5,8,10,12,14,16H2,(H,33,34)
InChIKeyPKJRFLUNQGZFRN-UHFFFAOYSA-N
MW485.55 g/mol
LogP7.39
Rot. Bonds7

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

2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 44624270) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID44624270
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(CC4CCCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)24-13-18(6-7-19(24)12-17-4-2-1-3-5-17)16-35-21-9-11-25-23(15-21)22-10-8-20(14-26(33)34)27(22)32-25/h6-7,9,11,13,15,17,20,32H,1-5,8,10,12,14,16H2,(H,33,34)
InChIKeyPKJRFLUNQGZFRN-UHFFFAOYSA-N
XLogP7.39
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 44624270) is 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(CC4CCCCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is PKJRFLUNQGZFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3/c29-28(30,31)24-13-18(6-7-19(24)12-17-4-2-1-3-5-17)16-35-21-9-11-25-23(15-21)22-10-8-20(14-26(33)34)27(22)32-25/h6-7,9,11,13,15,17,20,32H,1-5,8,10,12,14,16H2,(H,33,34).
What are the key properties of 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 485.55 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 44624270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).