ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate

C29H30N2O6S — CID 4584672

IUPACethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc12
InChIInChI=1S/C29H30N2O6S/c1-5-30(6-2)38(34,35)24-16-13-21(14-17-24)28(32)37-23-15-18-26-25(19-23)27(29(33)36-7-3)20(4)31(26)22-11-9-8-10-12-22/h8-19H,5-7H2,1-4H3
InChIKeyQWFSAZLQUCAFOS-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.37
Rot. Bonds9

About ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate

ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate (PubChem CID 4584672) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate
PubChem CID4584672
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Nameethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc12
InChIInChI=1S/C29H30N2O6S/c1-5-30(6-2)38(34,35)24-16-13-21(14-17-24)28(32)37-23-15-18-26-25(19-23)27(29(33)36-7-3)20(4)31(26)22-11-9-8-10-12-22/h8-19H,5-7H2,1-4H3
InChIKeyQWFSAZLQUCAFOS-UHFFFAOYSA-N
XLogP5.37
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 628089
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
1-(4-ethoxyphenyl)-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 742160
3-acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 711025
Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
1-(1-Benzyl-2-methyl-5-prop-2-ynoxyindol-3-yl)ethanone
CID 1844663
3-acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl phenoxyacetate
CID 1205402
ethyl {[3-acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl]oxy}acetate
CID 1206968
ethyl 5-methoxy-1-methyl-4-(phenylsulfonyl)-2-(piperidin-1-ylmethyl)-1H-indole-3-carboxylate
CID 1238329
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-propyl-1H-indole-3-carboxylate
CID 1983171
ethyl 5-acetoxy-2-((dimethylamino)methyl)-1-methyl-1H-indole-3-carboxylate hydrochloride
CID 2882647
Ethyl 7-methyl-17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
CID 9911615

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate (CID 4584672) is ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc12.
What is the InChIKey of ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate?
The InChIKey is QWFSAZLQUCAFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-5-30(6-2)38(34,35)24-16-13-21(14-17-24)28(32)37-23-15-18-26-25(19-23)27(29(33)36-7-3)20(4)31(26)22-11-9-8-10-12-22/h8-19H,5-7H2,1-4H3.
What are the key properties of ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate?
ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(diethylsulfamoyl)benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate is sourced from PubChem (CID 4584672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).