methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate

C18H17NO4S — CID 146164608

IUPACmethyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(CS(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C18H17NO4S/c1-12-6-8-14(9-7-12)24(21,22)11-13-10-19-16-5-3-4-15(17(13)16)18(20)23-2/h3-10,19H,11H2,1-2H3
InChIKeySMVRXMMXVXPMPG-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate

methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate (PubChem CID 146164608) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate
PubChem CID146164608
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(CS(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C18H17NO4S/c1-12-6-8-14(9-7-12)24(21,22)11-13-10-19-16-5-3-4-15(17(13)16)18(20)23-2/h3-10,19H,11H2,1-2H3
InChIKeySMVRXMMXVXPMPG-UHFFFAOYSA-N
XLogP3.24
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1H-indole-4-carboxylate
CID 2733668
Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Tryptamine sulfonamide, 32
CID 24825395
Ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate
CID 2157573
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2472353
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
CID 4316078
6-fluoro-1H-indole-4-carboxylic acid methyl ester
CID 46835634
Tryptamine sulfonamide, 33
CID 24825396
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3649129
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 4833787
ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate
CID 44567349
methyl 3-(chlorosulfonyl)-1H-indole-6-carboxylate
CID 135122183

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate (CID 146164608) is methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(CS(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate?
The InChIKey is SMVRXMMXVXPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-6-8-14(9-7-12)24(21,22)11-13-10-19-16-5-3-4-15(17(13)16)18(20)23-2/h3-10,19H,11H2,1-2H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate?
methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 146164608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).