2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C23H22F3NO3 — CID 11742686

IUPAC2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C23H22F3NO3/c1-2-11-22(13-19(28)29)21-17(10-12-30-22)20-16(4-3-5-18(20)27-21)14-6-8-15(9-7-14)23(24,25)26/h3-9,27H,2,10-13H2,1H3,(H,28,29)
InChIKeyWTUGGLAUADZIJM-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.90
Rot. Bonds5

About 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 11742686) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID11742686
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C23H22F3NO3/c1-2-11-22(13-19(28)29)21-17(10-12-30-22)20-16(4-3-5-18(20)27-21)14-6-8-15(9-7-14)23(24,25)26/h3-9,27H,2,10-13H2,1H3,(H,28,29)
InChIKeyWTUGGLAUADZIJM-UHFFFAOYSA-N
XLogP5.90
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 11742686) is 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is WTUGGLAUADZIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-2-11-22(13-19(28)29)21-17(10-12-30-22)20-16(4-3-5-18(20)27-21)14-6-8-15(9-7-14)23(24,25)26/h3-9,27H,2,10-13H2,1H3,(H,28,29).
What are the key properties of 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propyl-5-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 11742686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).