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

C32H19Cl3F6N2O2 — CID 167710276

IUPAC5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride
SMILESClc1ccc2[nH]ccc2c1.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H9ClF3NO.C8H4ClF3O.C8H6ClN/c17-11-5-6-14-12(7-11)13(8-21-14)15(22)9-1-3-10(4-2-9)16(18,19)20;9-7(13)5-1-3-6(4-2-5)8(10,11)12;9-7-1-2-8-6(5-7)3-4-10-8/h1-8,21H;1-4H;1-5,10H
InChIKeyZSMQWNKURQPDCL-UHFFFAOYSA-N
MW683.86 g/mol
LogP10.98
Rot. Bonds3

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

5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride (PubChem CID 167710276) has the molecular formula C32H19Cl3F6N2O2 and a molecular weight of 683.86 g/mol. Its IUPAC name is 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride
PubChem CID167710276
Molecular FormulaC32H19Cl3F6N2O2
Molecular Weight683.86 g/mol
Exact Mass682.04
IUPAC Name5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride
SMILESClc1ccc2[nH]ccc2c1.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H9ClF3NO.C8H4ClF3O.C8H6ClN/c17-11-5-6-14-12(7-11)13(8-21-14)15(22)9-1-3-10(4-2-9)16(18,19)20;9-7(13)5-1-3-6(4-2-5)8(10,11)12;9-7-1-2-8-6(5-7)3-4-10-8/h1-8,21H;1-4H;1-5,10H
InChIKeyZSMQWNKURQPDCL-UHFFFAOYSA-N
XLogP10.98
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 6484401
(5-chloro-1H-indol-3-yl)(2-(quinolin-6-ylmethylamino)phenyl)methanone
CID 44577942
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-chloro-1H-indol-3-yl)methanone
CID 44578019
BenzaMide, N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(3-chlorophenyl)Methyl]-
CID 71449488
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-3-(phenylamino)benzamide
CID 71451287
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-4-(3-fluorobenzyl)benzamide
CID 71451288
2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
CID 118709590
2-[(7-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
CID 118709591
2-anilino-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 141755662
N-benzyl-2-(5-chloro-1H-indol-3-yl)-2-oxoacetamide
CID 10591254
2-(5-chloro-1H-indol-3-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-oxoacetamide
CID 11078354
2-{5-[4-(5-Chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-pentyl}-isoindole-1,3-dione
CID 44353233

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride (CID 167710276) is 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride is Clc1ccc2[nH]ccc2c1.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=C(c1ccc(C(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-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride?
The InChIKey is ZSMQWNKURQPDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO.C8H4ClF3O.C8H6ClN/c17-11-5-6-14-12(7-11)13(8-21-14)15(22)9-1-3-10(4-2-9)16(18,19)20;9-7(13)5-1-3-6(4-2-5)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-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride?
5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride has a molecular weight of 683.86 g/mol, XLogP of 10.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 167710276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).