methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate

C19H13ClF3NO4 — CID 23003215

IUPACmethyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2ccc(OC(F)(F)F)cc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H13ClF3NO4/c1-27-16(25)9-14-13-7-4-11(20)8-15(13)24-17(14)18(26)10-2-5-12(6-3-10)28-19(21,22)23/h2-8,24H,9H2,1H3
InChIKeyLIUFUQWEKBCFTN-UHFFFAOYSA-N
MW411.76 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate

methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate (PubChem CID 23003215) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate
PubChem CID23003215
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Namemethyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2ccc(OC(F)(F)F)cc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H13ClF3NO4/c1-27-16(25)9-14-13-7-4-11(20)8-15(13)24-17(14)18(26)10-2-5-12(6-3-10)28-19(21,22)23/h2-8,24H,9H2,1H3
InChIKeyLIUFUQWEKBCFTN-UHFFFAOYSA-N
XLogP4.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate
CID 23003541
methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
CID 23003535
N-[6-chloro-2-(4-methoxybenzoyl)-1H-indol-3-yl]acetamide
CID 18367767
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
2-[2-(4-chlorobenzoyl)-6-fluoro-1H-indol-3-yl]acetate
CID 18542371
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate
CID 23003494
N-(2-benzoyl-6-chloro-1H-indol-3-yl)-4-methoxybenzamide
CID 18367863
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
CID 18368133
2-[6-chloro-2-(4-methoxypyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542250
methyl 2-(2,5-dichloro-1H-indol-3-yl)acetate
CID 70404350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate (CID 23003215) is methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate is COC(=O)Cc1c(C(=O)c2ccc(OC(F)(F)F)cc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate?
The InChIKey is LIUFUQWEKBCFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-27-16(25)9-14-13-7-4-11(20)8-15(13)24-17(14)18(26)10-2-5-12(6-3-10)28-19(21,22)23/h2-8,24H,9H2,1H3.
What are the key properties of methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate?
methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate has a molecular weight of 411.76 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-[4-(trifluoromethoxy)benzoyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 23003215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).