1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine

C23H25N3O2S — CID 118884552

IUPAC1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C23H25N3O2S/c1-15-9-16(2)23(17(3)10-15)29(27,28)26-14-18(13-24-4)11-22(26)20-5-6-21-19(12-20)7-8-25-21/h5-12,14,24-25H,13H2,1-4H3
InChIKeyHKVSSNNKUKWNRC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.52
Rot. Bonds5

About 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 118884552) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID118884552
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C23H25N3O2S/c1-15-9-16(2)23(17(3)10-15)29(27,28)26-14-18(13-24-4)11-22(26)20-5-6-21-19(12-20)7-8-25-21/h5-12,14,24-25H,13H2,1-4H3
InChIKeyHKVSSNNKUKWNRC-UHFFFAOYSA-N
XLogP4.52
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 118884552) is 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccc3[nH]ccc3c2)n(S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is HKVSSNNKUKWNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-9-16(2)23(17(3)10-15)29(27,28)26-14-18(13-24-4)11-22(26)20-5-6-21-19(12-20)7-8-25-21/h5-12,14,24-25H,13H2,1-4H3.
What are the key properties of 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 407.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 118884552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).