2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid

C21H24N2O5S — CID 58101786

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC2=Nc3ccc(C(=O)O)cc3C2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-13-9-18(28-4)10-14(2)20(13)29(26,27)23(3)8-7-17-12-16-11-15(21(24)25)5-6-19(16)22-17/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,25)
InChIKeyREHCSTLVXMJGBJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid (PubChem CID 58101786) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid
PubChem CID58101786
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC2=Nc3ccc(C(=O)O)cc3C2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-13-9-18(28-4)10-14(2)20(13)29(26,27)23(3)8-7-17-12-16-11-15(21(24)25)5-6-19(16)22-17/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,25)
InChIKeyREHCSTLVXMJGBJ-UHFFFAOYSA-N
XLogP3.35
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 118707086
2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid
CID 58101825
methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate
CID 58101866
1-(4-Methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 59483802
2-[(2-Benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid
CID 70052311
2-[(2-Ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 70053944
2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid
CID 163446263
4-[4-(4-Methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052118
4-[(4-Methoxyphenyl)sulfonylamino]-3-methylbenzoic acid
CID 25943718
Methyl 4-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]benzoate
CID 36217760
1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582817
4-[(4-Methoxy-2,6-dimethylphenyl)sulfonylamino]benzoic acid
CID 53510074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid (CID 58101786) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid is COc1cc(C)c(S(=O)(=O)N(C)CCC2=Nc3ccc(C(=O)O)cc3C2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid?
The InChIKey is REHCSTLVXMJGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-9-18(28-4)10-14(2)20(13)29(26,27)23(3)8-7-17-12-16-11-15(21(24)25)5-6-19(16)22-17/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid is sourced from PubChem (CID 58101786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).