2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C18H20F3NO3 — CID 21099109

IUPAC2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21
InChIInChI=1S/C18H20F3NO3/c1-3-7-17(9-13(23)24)16-11(6-8-25-17)14-12(18(19,20)21)5-4-10(2)15(14)22-16/h4-5,22H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyLTRCWGLUHYUWLB-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.54
Rot. Bonds4

About 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 21099109) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID21099109
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21
InChIInChI=1S/C18H20F3NO3/c1-3-7-17(9-13(23)24)16-11(6-8-25-17)14-12(18(19,20)21)5-4-10(2)15(14)22-16/h4-5,22H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyLTRCWGLUHYUWLB-UHFFFAOYSA-N
XLogP4.54
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 21099109) is 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21.
What is the InChIKey of 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is LTRCWGLUHYUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-3-7-17(9-13(23)24)16-11(6-8-25-17)14-12(18(19,20)21)5-4-10(2)15(14)22-16/h4-5,22H,3,6-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 355.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 21099109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).