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

C18H12Cl2FNO3 — CID 23003541

IUPACmethyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2ccc(Cl)c(F)c2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C18H12Cl2FNO3/c1-25-16(23)8-12-11-4-3-10(19)7-15(11)22-17(12)18(24)9-2-5-13(20)14(21)6-9/h2-7,22H,8H2,1H3
InChIKeyYUEJHYAVTIHQSI-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.56
Rot. Bonds4

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

methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate (PubChem CID 23003541) has the molecular formula C18H12Cl2FNO3 and a molecular weight of 380.20 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate
PubChem CID23003541
Molecular FormulaC18H12Cl2FNO3
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Namemethyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2ccc(Cl)c(F)c2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C18H12Cl2FNO3/c1-25-16(23)8-12-11-4-3-10(19)7-15(11)22-17(12)18(24)9-2-5-13(20)14(21)6-9/h2-7,22H,8H2,1H3
InChIKeyYUEJHYAVTIHQSI-UHFFFAOYSA-N
XLogP4.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate (CID 23003541) is methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c(C(=O)c2ccc(Cl)c(F)c2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate?
The InChIKey is YUEJHYAVTIHQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FNO3/c1-25-16(23)8-12-11-4-3-10(19)7-15(11)22-17(12)18(24)9-2-5-13(20)14(21)6-9/h2-7,22H,8H2,1H3.
What are the key properties of methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate?
methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate has a molecular weight of 380.20 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 23003541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).