benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate

C25H20ClNO4 — CID 154136063

IUPACbenzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO4/c1-16-23(25(29)31-15-17-6-4-3-5-7-17)21-14-20(30-2)12-13-22(21)27(16)24(28)18-8-10-19(26)11-9-18/h3-14H,15H2,1-2H3
InChIKeyCOXLDMKQLDITAU-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.66
Rot. Bonds5

About benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate

benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate (PubChem CID 154136063) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
PubChem CID154136063
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Namebenzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO4/c1-16-23(25(29)31-15-17-6-4-3-5-7-17)21-14-20(30-2)12-13-22(21)27(16)24(28)18-8-10-19(26)11-9-18/h3-14H,15H2,1-2H3
InChIKeyCOXLDMKQLDITAU-UHFFFAOYSA-N
XLogP5.66
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid
CID 141445343
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
[4-(4-methylpentan-2-yl)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 164668840
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate?
The IUPAC name of benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate (CID 154136063) is benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate.
What is the SMILES notation for benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate?
The canonical SMILES for benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate is COc1ccc2c(c1)c(C(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate?
The InChIKey is COXLDMKQLDITAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-16-23(25(29)31-15-17-6-4-3-5-7-17)21-14-20(30-2)12-13-22(21)27(16)24(28)18-8-10-19(26)11-9-18/h3-14H,15H2,1-2H3.
What are the key properties of benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate?
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate has a molecular weight of 433.89 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 154136063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).