2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid

C24H25F4NO4 — CID 143024765

IUPAC2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid
SMILESCOC1=C(C(C)(C)CC(O)(Cc2cc3cc(C(=O)O)ccc3[nH]2)C(F)(F)F)C=C(F)C=CC1
InChIInChI=1S/C24H25F4NO4/c1-22(2,18-11-16(25)5-4-6-20(18)33-3)13-23(32,24(26,27)28)12-17-10-15-9-14(21(30)31)7-8-19(15)29-17/h4-5,7-11,29,32H,6,12-13H2,1-3H3,(H,30,31)
InChIKeyOMPVDRYHRIPAAM-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.83
Rot. Bonds7

About 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid

2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid (PubChem CID 143024765) has the molecular formula C24H25F4NO4 and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid
PubChem CID143024765
Molecular FormulaC24H25F4NO4
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid
SMILESCOC1=C(C(C)(C)CC(O)(Cc2cc3cc(C(=O)O)ccc3[nH]2)C(F)(F)F)C=C(F)C=CC1
InChIInChI=1S/C24H25F4NO4/c1-22(2,18-11-16(25)5-4-6-20(18)33-3)13-23(32,24(26,27)28)12-17-10-15-9-14(21(30)31)7-8-19(15)29-17/h4-5,7-11,29,32H,6,12-13H2,1-3H3,(H,30,31)
InChIKeyOMPVDRYHRIPAAM-UHFFFAOYSA-N
XLogP5.83
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid (CID 143024765) is 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid is COC1=C(C(C)(C)CC(O)(Cc2cc3cc(C(=O)O)ccc3[nH]2)C(F)(F)F)C=C(F)C=CC1.
What is the InChIKey of 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid?
The InChIKey is OMPVDRYHRIPAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4NO4/c1-22(2,18-11-16(25)5-4-6-20(18)33-3)13-23(32,24(26,27)28)12-17-10-15-9-14(21(30)31)7-8-19(15)29-17/h4-5,7-11,29,32H,6,12-13H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid?
2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid has a molecular weight of 467.46 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 143024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).