5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride

C32H19Cl3F6N2O4 — CID 167583113

IUPAC5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride
SMILESClc1ccc2[nH]ccc2c1.O=C(Cl)c1ccc(OC(F)(F)F)cc1.O=C(c1ccc(OC(F)(F)F)cc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H9ClF3NO2.C8H4ClF3O2.C8H6ClN/c17-10-3-6-14-12(7-10)13(8-21-14)15(22)9-1-4-11(5-2-9)23-16(18,19)20;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12;9-7-1-2-8-6(5-7)3-4-10-8/h1-8,21H;1-4H;1-5,10H
InChIKeyHLEPRBKOPWTJHV-UHFFFAOYSA-N
MW715.86 g/mol
LogP10.74
Rot. Bonds5

About 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride

5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride (PubChem CID 167583113) has the molecular formula C32H19Cl3F6N2O4 and a molecular weight of 715.86 g/mol. Its IUPAC name is 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride.

Molecular Properties

Compound Name5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride
PubChem CID167583113
Molecular FormulaC32H19Cl3F6N2O4
Molecular Weight715.86 g/mol
Exact Mass714.03
IUPAC Name5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride
SMILESClc1ccc2[nH]ccc2c1.O=C(Cl)c1ccc(OC(F)(F)F)cc1.O=C(c1ccc(OC(F)(F)F)cc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H9ClF3NO2.C8H4ClF3O2.C8H6ClN/c17-10-3-6-14-12(7-10)13(8-21-14)15(22)9-1-4-11(5-2-9)23-16(18,19)20;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12;9-7-1-2-8-6(5-7)3-4-10-8/h1-8,21H;1-4H;1-5,10H
InChIKeyHLEPRBKOPWTJHV-UHFFFAOYSA-N
XLogP10.74
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-
CID 71449489
2-(5-chloro-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 10783548
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-4-(3-fluorophenoxy)benzamide
CID 67974035
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-4-phenoxybenzamide
CID 67974150
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-3-(4-methoxybenzyl)benzamide
CID 86699400
N-(2-(5-chloro-1H-indol-3-yl)ethyl)-4-(trifluoromethoxy)benzamide
CID 44447635
US11414384, Example 40 Isomer 2
CID 156114843
(E)-3-(1H-indol-3-yl)-1-[4-[3-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 172451929
US11414384, Example 40 Isomer 1
CID 156133892
US11414384, Example 28 Isomer 1
CID 156114970
US11414384, Example 28 Isomer 2
CID 156133884
1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 21902047

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride?
The IUPAC name of 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride (CID 167583113) is 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride.
What is the SMILES notation for 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride?
The canonical SMILES for 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride is Clc1ccc2[nH]ccc2c1.O=C(Cl)c1ccc(OC(F)(F)F)cc1.O=C(c1ccc(OC(F)(F)F)cc1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride?
The InChIKey is HLEPRBKOPWTJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO2.C8H4ClF3O2.C8H6ClN/c17-10-3-6-14-12(7-10)13(8-21-14)15(22)9-1-4-11(5-2-9)23-16(18,19)20;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12;9-7-1-2-8-6(5-7)3-4-10-8/h1-8,21H;1-4H;1-5,10H.
What are the key properties of 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride?
5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride has a molecular weight of 715.86 g/mol, XLogP of 10.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanone;4-(trifluoromethoxy)benzoyl chloride is sourced from PubChem (CID 167583113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).