3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C21H21N3O2S — CID 24627233

IUPAC3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H21N3O2S/c25-27(26,18-7-6-15-3-1-4-17(15)13-18)24-11-8-16(9-12-24)20-14-23-21-19(20)5-2-10-22-21/h2,5-8,10,13-14H,1,3-4,9,11-12H2,(H,22,23)
InChIKeyNBZAOEDNKBQELC-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.53
Rot. Bonds3

About 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24627233) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID24627233
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H21N3O2S/c25-27(26,18-7-6-15-3-1-4-17(15)13-18)24-11-8-16(9-12-24)20-14-23-21-19(20)5-2-10-22-21/h2,5-8,10,13-14H,1,3-4,9,11-12H2,(H,22,23)
InChIKeyNBZAOEDNKBQELC-UHFFFAOYSA-N
XLogP3.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 24627233) is 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccc2c(c1)CCC2)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NBZAOEDNKBQELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-27(26,18-7-6-15-3-1-4-17(15)13-18)24-11-8-16(9-12-24)20-14-23-21-19(20)5-2-10-22-21/h2,5-8,10,13-14H,1,3-4,9,11-12H2,(H,22,23).
What are the key properties of 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 379.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24627233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).