2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid

C26H27F3N2O3 — CID 66854511

IUPAC2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid
SMILESO=C(O)CC1=C2Nc3ccc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)cc3C2CCN1
InChIInChI=1S/C26H27F3N2O3/c27-26(28,29)21-11-15(5-7-18(21)16-3-1-2-4-16)14-34-17-6-8-22-20(12-17)19-9-10-30-23(13-24(32)33)25(19)31-22/h5-8,11-12,16,19,30-31H,1-4,9-10,13-14H2,(H,32,33)
InChIKeyXVGURTJCAVKTND-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.13
Rot. Bonds6

About 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid

2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid (PubChem CID 66854511) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid
PubChem CID66854511
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid
SMILESO=C(O)CC1=C2Nc3ccc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)cc3C2CCN1
InChIInChI=1S/C26H27F3N2O3/c27-26(28,29)21-11-15(5-7-18(21)16-3-1-2-4-16)14-34-17-6-8-22-20(12-17)19-9-10-30-23(13-24(32)33)25(19)31-22/h5-8,11-12,16,19,30-31H,1-4,9-10,13-14H2,(H,32,33)
InChIKeyXVGURTJCAVKTND-UHFFFAOYSA-N
XLogP6.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 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) is 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid is O=C(O)CC1=C2Nc3ccc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)cc3C2CCN1.
What is the InChIKey of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid?
The InChIKey is XVGURTJCAVKTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c27-26(28,29)21-11-15(5-7-18(21)16-3-1-2-4-16)14-34-17-6-8-22-20(12-17)19-9-10-30-23(13-24(32)33)25(19)31-22/h5-8,11-12,16,19,30-31H,1-4,9-10,13-14H2,(H,32,33).
What are the key properties of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid?
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid has a molecular weight of 472.51 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 66854511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).