(Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid

C19H13ClF3NO3 — CID 175360108

IUPAC(Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C19H13ClF3NO3/c20-12-6-7-16-13(8-12)14(9-15(18(26)27)19(21,22)23)17(25)24(16)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,26,27)/b15-9-
InChIKeyQDFVWAKRCWTVJG-DHDCSXOGSA-N
MW395.76 g/mol
LogP4.54
Rot. Bonds4

About (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid

(Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 175360108) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid
PubChem CID175360108
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Name(Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C19H13ClF3NO3/c20-12-6-7-16-13(8-12)14(9-15(18(26)27)19(21,22)23)17(25)24(16)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,26,27)/b15-9-
InChIKeyQDFVWAKRCWTVJG-DHDCSXOGSA-N
XLogP4.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.76
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(4-bromophenyl)methyl]-5-chloro-3H-indol-2-one
CID 139259282
3-amino-1-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-3H-indol-2-one
CID 43254866
3-amino-5-chloro-1-(2-phenylethyl)-3H-indol-2-one
CID 43254915
ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745
N-[(3S)-1-benzyl-5-bromo-2-oxo-3H-indol-3-yl]acetamide
CID 2711857
3-amino-5-chloro-1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 43254913
2-[1-benzyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3H-indol-3-yl]acetic acid
CID 175186754
ethyl 2-[[[(3S,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-methylcarbamoyl]amino]acetate
CID 139908756
(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
3-benzyl-5-chloro-1-methyl-3H-indol-2-one
CID 11043888
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
(1-benzyl-2-oxo-3H-indol-3-yl) N-(3-chlorophenyl)carbamate
CID 2768617

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid (CID 175360108) is (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid is O=C(O)/C(=C/C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)C(F)(F)F.
What is the InChIKey of (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is QDFVWAKRCWTVJG-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c20-12-6-7-16-13(8-12)14(9-15(18(26)27)19(21,22)23)17(25)24(16)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,26,27)/b15-9-.
What are the key properties of (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid?
(Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 395.76 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 175360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).