6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile

C26H23N5O3 — CID 139388109

IUPAC6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c3ncccc32)ncc1C#N
InChIInChI=1S/C26H23N5O3/c1-15-8-24(30-11-17(15)9-27)31-13-18(25-22(31)4-3-7-29-25)10-28-12-23(32)19-5-6-20-21(16(19)2)14-34-26(20)33/h3-8,11,13,23,28,32H,10,12,14H2,1-2H3/t23-/m0/s1
InChIKeyFLWICRFNPPCUSI-QHCPKHFHSA-N
MW453.50 g/mol
LogP3.40
Rot. Bonds6

About 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile

6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388109) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID139388109
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c3ncccc32)ncc1C#N
InChIInChI=1S/C26H23N5O3/c1-15-8-24(30-11-17(15)9-27)31-13-18(25-22(31)4-3-7-29-25)10-28-12-23(32)19-5-6-20-21(16(19)2)14-34-26(20)33/h3-8,11,13,23,28,32H,10,12,14H2,1-2H3/t23-/m0/s1
InChIKeyFLWICRFNPPCUSI-QHCPKHFHSA-N
XLogP3.40
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile (CID 139388109) is 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c3ncccc32)ncc1C#N.
What is the InChIKey of 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is FLWICRFNPPCUSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-15-8-24(30-11-17(15)9-27)31-13-18(25-22(31)4-3-7-29-25)10-28-12-23(32)19-5-6-20-21(16(19)2)14-34-26(20)33/h3-8,11,13,23,28,32H,10,12,14H2,1-2H3/t23-/m0/s1.
What are the key properties of 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile?
6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 453.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).