4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid

C14H15N3O4S — CID 177323120

IUPAC4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3ncccc32)cc(C(=O)O)n1C
InChIInChI=1S/C14H15N3O4S/c1-9-13(8-12(14(18)19)16(9)2)22(20,21)17-7-5-10-11(17)4-3-6-15-10/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyYJBQZCXNYHSYLP-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.18
Rot. Bonds3

About 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid

4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 177323120) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid
PubChem CID177323120
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3ncccc32)cc(C(=O)O)n1C
InChIInChI=1S/C14H15N3O4S/c1-9-13(8-12(14(18)19)16(9)2)22(20,21)17-7-5-10-11(17)4-3-6-15-10/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyYJBQZCXNYHSYLP-UHFFFAOYSA-N
XLogP1.18
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-iodo-1-(2-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605909
1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid
CID 177323711
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide
CID 177323139
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridine
CID 128568465
1-(4-propylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridine
CID 17435017
3-(2,3-dihydroindol-1-ylsulfonyl)pyridine-2-carbonitrile
CID 106545109
(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid
CID 67154197
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
3-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
CID 138052580
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid (CID 177323120) is 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid is Cc1c(S(=O)(=O)N2CCc3ncccc32)cc(C(=O)O)n1C.
What is the InChIKey of 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is YJBQZCXNYHSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9-13(8-12(14(18)19)16(9)2)22(20,21)17-7-5-10-11(17)4-3-6-15-10/h3-4,6,8H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 177323120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).