2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H17ClN2O4S — CID 11618108

IUPAC2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)10-12-5-6-13(8-16(12)19)26(2,24)25/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyKJGIZBAFYZZEKQ-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.08
Rot. Bonds5

About 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11618108) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11618108
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)10-12-5-6-13(8-16(12)19)26(2,24)25/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyKJGIZBAFYZZEKQ-UHFFFAOYSA-N
XLogP3.08
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11618108) is 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is KJGIZBAFYZZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)10-12-5-6-13(8-16(12)19)26(2,24)25/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 392.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11618108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).