2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid

C24H18F3NO4 — CID 175186754

IUPAC2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(13-22(29)30)23(31)28(21)14-15-4-2-1-3-5-15/h1-12,20H,13-14H2,(H,29,30)
InChIKeyNWIGGGJZIIALKI-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.36
Rot. Bonds6

About 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid

2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid (PubChem CID 175186754) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid
PubChem CID175186754
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(13-22(29)30)23(31)28(21)14-15-4-2-1-3-5-15/h1-12,20H,13-14H2,(H,29,30)
InChIKeyNWIGGGJZIIALKI-UHFFFAOYSA-N
XLogP5.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
N-[2-(1-benzyl-5-methyl-2-oxo-3H-indol-3-yl)ethyl]acetamide
CID 3736296
1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 44602489
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500
1-benzyl-3-[(4-bromophenyl)methyl]-5-chloro-3H-indol-2-one
CID 139259282
1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183089
[3-[4-(trifluoromethoxy)phenyl]phenyl]methylazanide
CID 157271933
tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
CID 46189899
(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 1255320

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid (CID 175186754) is 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid?
The InChIKey is NWIGGGJZIIALKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(13-22(29)30)23(31)28(21)14-15-4-2-1-3-5-15/h1-12,20H,13-14H2,(H,29,30).
What are the key properties of 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid?
2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid has a molecular weight of 441.41 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid is sourced from PubChem (CID 175186754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).