2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H18N2O3S — CID 11530248

IUPAC2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)24(2)23/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyDNGTZZLWXYWZHA-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11530248) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11530248
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)24(2)23/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyDNGTZZLWXYWZHA-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11530248) is 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is DNGTZZLWXYWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)24(2)23/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 342.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11530248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).