[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C26H21Cl2NO4 — CID 68880111

IUPAC[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1cccc(CCl)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2NO4/c1-16-22(14-25(30)33-21-5-3-4-17(12-21)15-27)23-13-20(32-2)10-11-24(23)29(16)26(31)18-6-8-19(28)9-7-18/h3-13H,14-15H2,1-2H3
InChIKeyQSSIOKQOVWDUCR-UHFFFAOYSA-N
MW482.36 g/mol
LogP6.19
Rot. Bonds6

About [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 68880111) has the molecular formula C26H21Cl2NO4 and a molecular weight of 482.36 g/mol. Its IUPAC name is [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID68880111
Molecular FormulaC26H21Cl2NO4
Molecular Weight482.36 g/mol
Exact Mass481.08
IUPAC Name[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1cccc(CCl)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2NO4/c1-16-22(14-25(30)33-21-5-3-4-17(12-21)15-27)23-13-20(32-2)10-11-24(23)29(16)26(31)18-6-8-19(28)9-7-18/h3-13H,14-15H2,1-2H3
InChIKeyQSSIOKQOVWDUCR-UHFFFAOYSA-N
XLogP6.19
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 175582836
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 77248326
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
CID 10184159
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
CID 177454612
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 68880111) is [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)Oc1cccc(CCl)c1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is QSSIOKQOVWDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO4/c1-16-22(14-25(30)33-21-5-3-4-17(12-21)15-27)23-13-20(32-2)10-11-24(23)29(16)26(31)18-6-8-19(28)9-7-18/h3-13H,14-15H2,1-2H3.
What are the key properties of [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 482.36 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 68880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).