1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

C18H18N2O4S — CID 67666639

IUPAC1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCS(=O)(=O)CNc1cccc(Cn2c(C(=O)O)cc3ccccc32)c1
InChIInChI=1S/C18H18N2O4S/c1-25(23,24)12-19-15-7-4-5-13(9-15)11-20-16-8-3-2-6-14(16)10-17(20)18(21)22/h2-10,19H,11-12H2,1H3,(H,21,22)
InChIKeyFDDNYLREHSFILH-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.80
Rot. Bonds6

About 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 67666639) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
PubChem CID67666639
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCS(=O)(=O)CNc1cccc(Cn2c(C(=O)O)cc3ccccc32)c1
InChIInChI=1S/C18H18N2O4S/c1-25(23,24)12-19-15-7-4-5-13(9-15)11-20-16-8-3-2-6-14(16)10-17(20)18(21)22/h2-10,19H,11-12H2,1H3,(H,21,22)
InChIKeyFDDNYLREHSFILH-UHFFFAOYSA-N
XLogP2.80
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236
1-benzyl-N-[(4-methylsulfonylphenyl)methyl]indole-2-carboxamide
CID 60511957
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 29140119
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid (CID 67666639) is 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid is CS(=O)(=O)CNc1cccc(Cn2c(C(=O)O)cc3ccccc32)c1.
What is the InChIKey of 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is FDDNYLREHSFILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-25(23,24)12-19-15-7-4-5-13(9-15)11-20-16-8-3-2-6-14(16)10-17(20)18(21)22/h2-10,19H,11-12H2,1H3,(H,21,22).
What are the key properties of 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 67666639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).