[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C21H21ClN4O2 — CID 158840347

IUPAC[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESCC1(C(=O)N2CCNCC2)Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1
InChIInChI=1S/C21H21ClN4O2/c1-21(20(27)26-8-6-23-7-9-26)12-13-10-14(22)11-17(18(13)28-21)15-2-4-24-19-16(15)3-5-25-19/h2-5,10-11,23H,6-9,12H2,1H3,(H,24,25)
InChIKeyIYDSVBXULAIBSG-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.01
Rot. Bonds2

About [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 158840347) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID158840347
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESCC1(C(=O)N2CCNCC2)Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1
InChIInChI=1S/C21H21ClN4O2/c1-21(20(27)26-8-6-23-7-9-26)12-13-10-14(22)11-17(18(13)28-21)15-2-4-24-19-16(15)3-5-25-19/h2-5,10-11,23H,6-9,12H2,1H3,(H,24,25)
InChIKeyIYDSVBXULAIBSG-UHFFFAOYSA-N
XLogP3.01
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159091950
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 162469985
(R)-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanol
CID 166789421
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
CID 162469809
[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 158311600
[5-chloro-7-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272
(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 161272637
[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 159058083
5-chloro-N-(2-methylpiperidin-4-yl)-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166789224
3-[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine
CID 159656495
2,2-dimethyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-chromen-4-one
CID 166365244
[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142454069

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 158840347) is [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone is CC1(C(=O)N2CCNCC2)Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1.
What is the InChIKey of [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is IYDSVBXULAIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-21(20(27)26-8-6-23-7-9-26)12-13-10-14(22)11-17(18(13)28-21)15-2-4-24-19-16(15)3-5-25-19/h2-5,10-11,23H,6-9,12H2,1H3,(H,24,25).
What are the key properties of [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 396.88 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158840347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).