2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H18N2O4S — CID 67219287

IUPAC2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-7-4-8-19-18(15)20(12)11-13-5-3-6-14(9-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyBMZKVIRLIWPQNX-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67219287) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67219287
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-7-4-8-19-18(15)20(12)11-13-5-3-6-14(9-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyBMZKVIRLIWPQNX-UHFFFAOYSA-N
XLogP2.42
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 67219287) is 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is BMZKVIRLIWPQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-7-4-8-19-18(15)20(12)11-13-5-3-6-14(9-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 358.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67219287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).