2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine

C18H19N3O3S — CID 44624712

IUPAC2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
SMILESCNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12
InChIInChI=1S/C18H19N3O3S/c1-19-10-7-13-12-21(15-4-3-9-20-18(13)15)25(22,23)17-6-2-5-16-14(17)8-11-24-16/h2-6,9,12,19H,7-8,10-11H2,1H3
InChIKeyKROBIAKSDQUUQF-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.97
Rot. Bonds5

About 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine

2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine (PubChem CID 44624712) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
PubChem CID44624712
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
SMILESCNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12
InChIInChI=1S/C18H19N3O3S/c1-19-10-7-13-12-21(15-4-3-9-20-18(13)15)25(22,23)17-6-2-5-16-14(17)8-11-24-16/h2-6,9,12,19H,7-8,10-11H2,1H3
InChIKeyKROBIAKSDQUUQF-UHFFFAOYSA-N
XLogP1.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine (CID 44624712) is 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine is CNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
The InChIKey is KROBIAKSDQUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-19-10-7-13-12-21(15-4-3-9-20-18(13)15)25(22,23)17-6-2-5-16-14(17)8-11-24-16/h2-6,9,12,19H,7-8,10-11H2,1H3.
What are the key properties of 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine has a molecular weight of 357.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine is sourced from PubChem (CID 44624712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).