[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone

C19H12Cl2F3NO2 — CID 145206605

IUPAC[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone
SMILESC=C(O)c1ccc(Cl)c(C(=O)n2ccc3cc(C(F)(F)F)cc(C)c32)c1Cl
InChIInChI=1S/C19H12Cl2F3NO2/c1-9-7-12(19(22,23)24)8-11-5-6-25(17(9)11)18(27)15-14(20)4-3-13(10(2)26)16(15)21/h3-8,26H,2H2,1H3
InChIKeyBCKROIDYGUATHF-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.49
Rot. Bonds2

About [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone

[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone (PubChem CID 145206605) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone.

Molecular Properties

Compound Name[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone
PubChem CID145206605
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone
SMILESC=C(O)c1ccc(Cl)c(C(=O)n2ccc3cc(C(F)(F)F)cc(C)c32)c1Cl
InChIInChI=1S/C19H12Cl2F3NO2/c1-9-7-12(19(22,23)24)8-11-5-6-25(17(9)11)18(27)15-14(20)4-3-13(10(2)26)16(15)21/h3-8,26H,2H2,1H3
InChIKeyBCKROIDYGUATHF-UHFFFAOYSA-N
XLogP6.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid
CID 174890384
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone
CID 158943657
2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
CID 163759104
2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indazole-2-carbonyl]benzaldehyde
CID 146494447
3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 142742172
1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one
CID 159035441
methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 172849979
(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
CID 158714515
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
(2-chloro-6-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757029
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 146009782

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone?
The IUPAC name of [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone (CID 145206605) is [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone.
What is the SMILES notation for [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone?
The canonical SMILES for [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone is C=C(O)c1ccc(Cl)c(C(=O)n2ccc3cc(C(F)(F)F)cc(C)c32)c1Cl.
What is the InChIKey of [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone?
The InChIKey is BCKROIDYGUATHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c1-9-7-12(19(22,23)24)8-11-5-6-25(17(9)11)18(27)15-14(20)4-3-13(10(2)26)16(15)21/h3-8,26H,2H2,1H3.
What are the key properties of [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone?
[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone has a molecular weight of 414.21 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone is sourced from PubChem (CID 145206605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).