2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone

C30H19ClF3NO3 — CID 121470722

IUPAC2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1c(Cl)cccc1C(F)(F)F)c1cn(-c2ccc(C(O)C(=O)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C30H19ClF3NO3/c31-24-11-6-10-23(30(32,33)34)26(24)29(38)22-17-35(25-12-5-4-9-21(22)25)20-15-13-19(14-16-20)28(37)27(36)18-7-2-1-3-8-18/h1-17,28,37H
InChIKeyWMFWCIQGQPKTHZ-UHFFFAOYSA-N
MW533.93 g/mol
LogP7.45
Rot. Bonds6

About 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone

2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone (PubChem CID 121470722) has the molecular formula C30H19ClF3NO3 and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone
PubChem CID121470722
Molecular FormulaC30H19ClF3NO3
Molecular Weight533.93 g/mol
Exact Mass533.10
IUPAC Name2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1c(Cl)cccc1C(F)(F)F)c1cn(-c2ccc(C(O)C(=O)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C30H19ClF3NO3/c31-24-11-6-10-23(30(32,33)34)26(24)29(38)22-17-35(25-12-5-4-9-21(22)25)20-15-13-19(14-16-20)28(37)27(36)18-7-2-1-3-8-18/h1-17,28,37H
InChIKeyWMFWCIQGQPKTHZ-UHFFFAOYSA-N
XLogP7.45
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.93
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 155529423
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 150802389
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
CID 177381272
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 87442017
[4-(3-ethanimidoylindol-1-yl)phenyl]-phenylmethanone
CID 144937847
[2-chloro-6-(trifluoromethyl)phenyl]-(3-methylindazol-1-yl)methanone;ethane
CID 144574802
2-(3-chloro-4-fluorophenyl)-2-hydroxy-1-phenylethanone
CID 18701482
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
CID 118142070
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
(1-methylindol-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 170857099

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone (CID 121470722) is 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone is O=C(c1c(Cl)cccc1C(F)(F)F)c1cn(-c2ccc(C(O)C(=O)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone?
The InChIKey is WMFWCIQGQPKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF3NO3/c31-24-11-6-10-23(30(32,33)34)26(24)29(38)22-17-35(25-12-5-4-9-21(22)25)20-15-13-19(14-16-20)28(37)27(36)18-7-2-1-3-8-18/h1-17,28,37H.
What are the key properties of 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone?
2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone has a molecular weight of 533.93 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]phenyl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 121470722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).