2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

C27H28F3NO3 — CID 67250435

IUPAC2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)23-12-17(7-9-22(23)18-4-1-2-5-18)16-34-21-8-10-24-20(13-21)14-25-19(15-26(32)33)6-3-11-31(24)25/h7-10,12-14,18-19H,1-6,11,15-16H2,(H,32,33)/t19-/m0/s1
InChIKeyHXJHNTSVKACFNI-IBGZPJMESA-N
MW471.52 g/mol
LogP7.25
Rot. Bonds6

About 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 67250435) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID67250435
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)23-12-17(7-9-22(23)18-4-1-2-5-18)16-34-21-8-10-24-20(13-21)14-25-19(15-26(32)33)6-3-11-31(24)25/h7-10,12-14,18-19H,1-6,11,15-16H2,(H,32,33)/t19-/m0/s1
InChIKeyHXJHNTSVKACFNI-IBGZPJMESA-N
XLogP7.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 67250435) is 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is O=C(O)C[C@@H]1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12.
What is the InChIKey of 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is HXJHNTSVKACFNI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F3NO3/c28-27(29,30)23-12-17(7-9-22(23)18-4-1-2-5-18)16-34-21-8-10-24-20(13-21)14-25-19(15-26(32)33)6-3-11-31(24)25/h7-10,12-14,18-19H,1-6,11,15-16H2,(H,32,33)/t19-/m0/s1.
What are the key properties of 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 67250435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).