ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate

C20H23NO6S — CID 11395614

IUPACethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCOS(C)(=O)=O)c2c1cc(OC)c1ccccc12
InChIInChI=1S/C20H23NO6S/c1-5-26-20(22)18-13(2)21(10-11-27-28(4,23)24)19-15-9-7-6-8-14(15)17(25-3)12-16(18)19/h6-9,12H,5,10-11H2,1-4H3
InChIKeyCZFCUXBBXKZQFC-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.26
Rot. Bonds7

About ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate

ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate (PubChem CID 11395614) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
PubChem CID11395614
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nameethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCOS(C)(=O)=O)c2c1cc(OC)c1ccccc12
InChIInChI=1S/C20H23NO6S/c1-5-26-20(22)18-13(2)21(10-11-27-28(4,23)24)19-15-9-7-6-8-14(15)17(25-3)12-16(18)19/h6-9,12H,5,10-11H2,1-4H3
InChIKeyCZFCUXBBXKZQFC-UHFFFAOYSA-N
XLogP3.26
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
CID 125113621
ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 17370080
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate
CID 3444588
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate
CID 23704335
ethyl 5-hydroxy-2-methyl-1-(2-naphthalen-1-yloxyethyl)indole-3-carboxylate
CID 1036735
ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
CID 46867309
1-(5-methoxy-2-methyl-1-phenylbenzo[g]indol-3-yl)ethanone
CID 53308687
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate (CID 11395614) is ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate is CCOC(=O)c1c(C)n(CCOS(C)(=O)=O)c2c1cc(OC)c1ccccc12.
What is the InChIKey of ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate?
The InChIKey is CZFCUXBBXKZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-5-26-20(22)18-13(2)21(10-11-27-28(4,23)24)19-15-9-7-6-8-14(15)17(25-3)12-16(18)19/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate?
ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate is sourced from PubChem (CID 11395614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).