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

C23H28N2O5S — CID 71470733

IUPAC2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2c(n1CC(=O)O)CCNC2=O
InChIInChI=1S/C23H28N2O5S/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)31(29,30)17-8-3-2-4-9-17/h5-7,10,17H,2-4,8-9,11-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyBTDIRPDCLNJVOL-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.86
Rot. Bonds6

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

2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid (PubChem CID 71470733) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
PubChem CID71470733
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2c(n1CC(=O)O)CCNC2=O
InChIInChI=1S/C23H28N2O5S/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)31(29,30)17-8-3-2-4-9-17/h5-7,10,17H,2-4,8-9,11-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyBTDIRPDCLNJVOL-UHFFFAOYSA-N
XLogP2.86
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclohexylsulfonylphenyl)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-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid (CID 71470733) is 2-[3-[(2-cyclohexylsulfonylphenyl)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-cyclohexylsulfonylphenyl)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-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2c(n1CC(=O)O)CCNC2=O.
What is the InChIKey of 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The InChIKey is BTDIRPDCLNJVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)31(29,30)17-8-3-2-4-9-17/h5-7,10,17H,2-4,8-9,11-14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid has a molecular weight of 444.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 71470733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).