[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone

C21H21ClN4O2 — CID 157070132

IUPAC[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1
InChIInChI=1S/C21H21ClN4O2/c1-12-11-23-6-7-26(12)21(27)18-9-13-8-14(22)10-17(19(13)28-18)15-2-4-24-20-16(15)3-5-25-20/h2-5,8,10,12,18,23H,6-7,9,11H2,1H3,(H,24,25)
InChIKeyACIGYKMYLBHQSX-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.01
Rot. Bonds2

About [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 157070132) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone
PubChem CID157070132
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1
InChIInChI=1S/C21H21ClN4O2/c1-12-11-23-6-7-26(12)21(27)18-9-13-8-14(22)10-17(19(13)28-18)15-2-4-24-20-16(15)3-5-25-20/h2-5,8,10,12,18,23H,6-7,9,11H2,1H3,(H,24,25)
InChIKeyACIGYKMYLBHQSX-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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone (CID 157070132) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1.
What is the InChIKey of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is ACIGYKMYLBHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-11-23-6-7-26(12)21(27)18-9-13-8-14(22)10-17(19(13)28-18)15-2-4-24-20-16(15)3-5-25-20/h2-5,8,10,12,18,23H,6-7,9,11H2,1H3,(H,24,25).
What are the key properties of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone?
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone 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-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 157070132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).