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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Related Compounds

N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1192817
N-[(1-Acetylpiperidin-4-Yl)methyl]-1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indole-6-Sulfonamide
CID 90654872
N-Cycloheptyl-1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indole-6-Sulfonamide
CID 105539837
1H-Benzo[cd]indol-2-one, 1-ethyl-6-(piperazine-1-sulfonyl)-
CID 741724
(2-Oxo-1,2-dihydro-benzo[cd]indole-6-sulfonylamino)-acetic acid
CID 1103357
1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1534872
N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 15944463
1-({[(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)sulfonyl]amino}methyl)cyclopentanecarboxylic Acid
CID 105539836
N,N,1-trimethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1094897
1-Methyl-2-oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid phenethyl-amide
CID 1094909
Ethyl 1-((1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl)piperidine-4-carboxylate
CID 1192824
Ethyl 4-[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]-1-piperazinecarboxylate
CID 2133616

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).