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

C16H15N3O4S — CID 166289323

IUPAC2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(S(=O)(=O)N1CCc3cccnc31)C2
InChIInChI=1S/C16H15N3O4S/c20-16(21)13-5-1-3-12-9-18(10-14(12)13)24(22,23)19-8-6-11-4-2-7-17-15(11)19/h1-5,7H,6,8-10H2,(H,20,21)
InChIKeyNXSKUJOQPGHGAH-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.40
Rot. Bonds3

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

2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid (PubChem CID 166289323) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid
PubChem CID166289323
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(S(=O)(=O)N1CCc3cccnc31)C2
InChIInChI=1S/C16H15N3O4S/c20-16(21)13-5-1-3-12-9-18(10-14(12)13)24(22,23)19-8-6-11-4-2-7-17-15(11)19/h1-5,7H,6,8-10H2,(H,20,21)
InChIKeyNXSKUJOQPGHGAH-UHFFFAOYSA-N
XLogP1.40
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid (CID 166289323) is 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid is O=C(O)c1cccc2c1CN(S(=O)(=O)N1CCc3cccnc31)C2.
What is the InChIKey of 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid?
The InChIKey is NXSKUJOQPGHGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-16(21)13-5-1-3-12-9-18(10-14(12)13)24(22,23)19-8-6-11-4-2-7-17-15(11)19/h1-5,7H,6,8-10H2,(H,20,21).
What are the key properties of 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid?
2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 166289323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).