3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid

C18H18N2O5S — CID 122071005

IUPAC3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC(C)(C(=O)O)C4)ccc1c23
InChIInChI=1S/C18H18N2O5S/c1-18(17(22)23)8-9-20(10-18)26(24,25)14-7-6-13-15-11(14)4-3-5-12(15)16(21)19(13)2/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeyAEROHYHDOBPWPY-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.92
Rot. Bonds3

About 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid

3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122071005) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122071005
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC(C)(C(=O)O)C4)ccc1c23
InChIInChI=1S/C18H18N2O5S/c1-18(17(22)23)8-9-20(10-18)26(24,25)14-7-6-13-15-11(14)4-3-5-12(15)16(21)19(13)2/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeyAEROHYHDOBPWPY-UHFFFAOYSA-N
XLogP1.92
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 122071005) is 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid is CN1C(=O)c2cccc3c(S(=O)(=O)N4CCC(C)(C(=O)O)C4)ccc1c23.
What is the InChIKey of 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is AEROHYHDOBPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-18(17(22)23)8-9-20(10-18)26(24,25)14-7-6-13-15-11(14)4-3-5-12(15)16(21)19(13)2/h3-7H,8-10H2,1-2H3,(H,22,23).
What are the key properties of 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid?
3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122071005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).