2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid

C18H18ClN3O5S — CID 143930659

IUPAC2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
SMILESNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2ccc(Cl)nc12.O=CO
InChIInChI=1S/C17H16ClN3O3S.CH2O2/c18-16-5-4-13-17(20-16)11(6-8-19)10-21(13)25(22,23)15-3-1-2-14-12(15)7-9-24-14;2-1-3/h1-5,10H,6-9,19H2;1H,(H,2,3)
InChIKeyNHFLDXSQFJTSCF-UHFFFAOYSA-N
MW423.88 g/mol
LogP2.06
Rot. Bonds4

About 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid

2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid (PubChem CID 143930659) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
PubChem CID143930659
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
SMILESNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2ccc(Cl)nc12.O=CO
InChIInChI=1S/C17H16ClN3O3S.CH2O2/c18-16-5-4-13-17(20-16)11(6-8-19)10-21(13)25(22,23)15-3-1-2-14-12(15)7-9-24-14;2-1-3/h1-5,10H,6-9,19H2;1H,(H,2,3)
InChIKeyNHFLDXSQFJTSCF-UHFFFAOYSA-N
XLogP2.06
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
The IUPAC name of 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid (CID 143930659) is 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid.
What is the SMILES notation for 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
The canonical SMILES for 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid is NCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2ccc(Cl)nc12.O=CO.
What is the InChIKey of 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
The InChIKey is NHFLDXSQFJTSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S.CH2O2/c18-16-5-4-13-17(20-16)11(6-8-19)10-21(13)25(22,23)15-3-1-2-14-12(15)7-9-24-14;2-1-3/h1-5,10H,6-9,19H2;1H,(H,2,3).
What are the key properties of 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid has a molecular weight of 423.88 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid is sourced from PubChem (CID 143930659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).