ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate

C20H18N2O4S — CID 58437251

IUPACethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(CS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(23)15-5-7-17(8-6-15)22-12-16(11-21)18-10-14(4-9-19(18)22)13-27(2,24)25/h4-10,12H,3,13H2,1-2H3
InChIKeyDIVDRRZHLYBNGP-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.22
Rot. Bonds5

About ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate

ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate (PubChem CID 58437251) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
PubChem CID58437251
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(CS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(23)15-5-7-17(8-6-15)22-12-16(11-21)18-10-14(4-9-19(18)22)13-27(2,24)25/h4-10,12H,3,13H2,1-2H3
InChIKeyDIVDRRZHLYBNGP-UHFFFAOYSA-N
XLogP3.22
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453
ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate
CID 58437553
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
CID 59478126
ethyl 4-[3-(2-fluorobenzoyl)indol-1-yl]benzoate
CID 118142028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate (CID 58437251) is ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(CS(C)(=O)=O)ccc32)cc1.
What is the InChIKey of ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate?
The InChIKey is DIVDRRZHLYBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-26-20(23)15-5-7-17(8-6-15)22-12-16(11-21)18-10-14(4-9-19(18)22)13-27(2,24)25/h4-10,12H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate?
ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate is sourced from PubChem (CID 58437251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).