ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate

C22H26N2O4S — CID 129187457

IUPACethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)C)cccc2c1-c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-6-28-22(25)21-19(18-9-7-8-17(14(2)3)20(18)23-21)15-10-12-16(13-11-15)29(26,27)24(4)5/h7-14,23H,6H2,1-5H3
InChIKeyOJLBIQYTPRQLIN-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate

ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate (PubChem CID 129187457) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate
PubChem CID129187457
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nameethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)C)cccc2c1-c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-6-28-22(25)21-19(18-9-7-8-17(14(2)3)20(18)23-21)15-10-12-16(13-11-15)29(26,27)24(4)5/h7-14,23H,6H2,1-5H3
InChIKeyOJLBIQYTPRQLIN-UHFFFAOYSA-N
XLogP4.39
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140348
3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 174918377
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
CID 166140075
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate
CID 122389290
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
ethyl 3-[(4-aminonaphthalen-1-yl)-(4-methylphenyl)sulfonylamino]-1H-indole-2-carboxylate
CID 171341776
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448292
ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate
CID 70539801
ethyl 5-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 14657234
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate
CID 55703916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate (CID 129187457) is ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C(C)C)cccc2c1-c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate?
The InChIKey is OJLBIQYTPRQLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-6-28-22(25)21-19(18-9-7-8-17(14(2)3)20(18)23-21)15-10-12-16(13-11-15)29(26,27)24(4)5/h7-14,23H,6H2,1-5H3.
What are the key properties of ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate?
ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 129187457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).