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

C21H23N3O4S — CID 16749864

IUPAC2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-19(13-20(25)26)18-5-4-10-22-21(18)24(15)14-16-6-8-17(9-7-16)29(27,28)23-11-2-3-12-23/h4-10H,2-3,11-14H2,1H3,(H,25,26)
InChIKeyCIXBYMNFFZOHPW-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.80
Rot. Bonds6

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

2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 16749864) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID16749864
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-19(13-20(25)26)18-5-4-10-22-21(18)24(15)14-16-6-8-17(9-7-16)29(27,28)23-11-2-3-12-23/h4-10H,2-3,11-14H2,1H3,(H,25,26)
InChIKeyCIXBYMNFFZOHPW-UHFFFAOYSA-N
XLogP2.80
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Fevipiprant
CID 23582412
Qav-680
CID 11508736
[1-(4-Ethanesulfonyl-2-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11683632
2-[5-(4-Methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10342667
2-[4-Methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10458032
2-(1-(3-cyano-4-fluorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11494496
2-(1-(3-chlorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11516114
2-(2-methyl-1-(4-nitrophenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11516319
[1-(4-Methanesulfinyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11530248
2-(2-methyl-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11551917
2-(2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11573475
[1-(4-Methanesulfonyl-3-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11575484

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 16749864) is 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is CIXBYMNFFZOHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-19(13-20(25)26)18-5-4-10-22-21(18)24(15)14-16-6-8-17(9-7-16)29(27,28)23-11-2-3-12-23/h4-10H,2-3,11-14H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 413.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 16749864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).