3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid

C18H18N2O4S — CID 67666589

IUPAC3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid
SMILESCc1ccc2c(c(N)c(C(=O)O)n2Cc2ccccc2)c1S(C)(=O)=O
InChIInChI=1S/C18H18N2O4S/c1-11-8-9-13-14(17(11)25(2,23)24)15(19)16(18(21)22)20(13)10-12-6-4-3-5-7-12/h3-9H,10,19H2,1-2H3,(H,21,22)
InChIKeyKTBGTTYCGFVOSS-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.68
Rot. Bonds4

About 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid

3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid (PubChem CID 67666589) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid
PubChem CID67666589
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid
SMILESCc1ccc2c(c(N)c(C(=O)O)n2Cc2ccccc2)c1S(C)(=O)=O
InChIInChI=1S/C18H18N2O4S/c1-11-8-9-13-14(17(11)25(2,23)24)15(19)16(18(21)22)20(13)10-12-6-4-3-5-7-12/h3-9H,10,19H2,1-2H3,(H,21,22)
InChIKeyKTBGTTYCGFVOSS-UHFFFAOYSA-N
XLogP2.68
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid
CID 174521175
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
CID 21077815
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid
CID 69113262
4-amino-1-benzyl-2-methylindole-3-carbaldehyde
CID 89261415
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 59490878
1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid
CID 155377024
2-(1-benzyl-3-methylsulfonylindol-2-yl)-N-phenylacetamide
CID 4665843
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid?
The IUPAC name of 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid (CID 67666589) is 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid.
What is the SMILES notation for 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid?
The canonical SMILES for 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid is Cc1ccc2c(c(N)c(C(=O)O)n2Cc2ccccc2)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid?
The InChIKey is KTBGTTYCGFVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-8-9-13-14(17(11)25(2,23)24)15(19)16(18(21)22)20(13)10-12-6-4-3-5-7-12/h3-9H,10,19H2,1-2H3,(H,21,22).
What are the key properties of 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid?
3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid is sourced from PubChem (CID 67666589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).