2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid

C24H21N3O5S — CID 71471467

IUPAC2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2cc(C#N)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIInChI=1S/C24H21N3O5S/c1-15-19(23-20(9-10-26-24(23)30)27(15)14-22(28)29)12-17-11-16(13-25)7-8-21(17)33(31,32)18-5-3-2-4-6-18/h2-8,11H,9-10,12,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyLSQBPNGBTTUPBX-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.46
Rot. Bonds6

About 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid (PubChem CID 71471467) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
PubChem CID71471467
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2cc(C#N)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIInChI=1S/C24H21N3O5S/c1-15-19(23-20(9-10-26-24(23)30)27(15)14-22(28)29)12-17-11-16(13-25)7-8-21(17)33(31,32)18-5-3-2-4-6-18/h2-8,11H,9-10,12,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyLSQBPNGBTTUPBX-UHFFFAOYSA-N
XLogP2.46
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid (CID 71471467) is 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid is Cc1c(Cc2cc(C#N)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The InChIKey is LSQBPNGBTTUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-15-19(23-20(9-10-26-24(23)30)27(15)14-22(28)29)12-17-11-16(13-25)7-8-21(17)33(31,32)18-5-3-2-4-6-18/h2-8,11H,9-10,12,14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 71471467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).