2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

C23H19F6NO3 — CID 58329579

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESO=C(O)CC1CCCn2c1cc1cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C23H19F6NO3/c24-22(25,26)16-6-13(7-17(11-16)23(27,28)29)12-33-18-3-4-19-15(8-18)9-20-14(10-21(31)32)2-1-5-30(19)20/h3-4,6-9,11,14H,1-2,5,10,12H2,(H,31,32)
InChIKeyXQMAHKURCKRHEI-UHFFFAOYSA-N
MW471.40 g/mol
LogP6.61
Rot. Bonds5

About 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 58329579) has the molecular formula C23H19F6NO3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID58329579
Molecular FormulaC23H19F6NO3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESO=C(O)CC1CCCn2c1cc1cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C23H19F6NO3/c24-22(25,26)16-6-13(7-17(11-16)23(27,28)29)12-33-18-3-4-19-15(8-18)9-20-14(10-21(31)32)2-1-5-30(19)20/h3-4,6-9,11,14H,1-2,5,10,12H2,(H,31,32)
InChIKeyXQMAHKURCKRHEI-UHFFFAOYSA-N
XLogP6.61
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 58329579) is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is O=C(O)CC1CCCn2c1cc1cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is XQMAHKURCKRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6NO3/c24-22(25,26)16-6-13(7-17(11-16)23(27,28)29)12-33-18-3-4-19-15(8-18)9-20-14(10-21(31)32)2-1-5-30(19)20/h3-4,6-9,11,14H,1-2,5,10,12H2,(H,31,32).
What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 471.40 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 58329579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).