1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile

C27H24N4O3 — CID 139388294

IUPAC1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile
SMILESCc1c(C(O)CN(C)Cc2ccc(-n3ccc4c(C#N)cccc43)nc2)ccc2c1COC2=O
InChIInChI=1S/C27H24N4O3/c1-17-20(7-8-22-23(17)16-34-27(22)33)25(32)15-30(2)14-18-6-9-26(29-13-18)31-11-10-21-19(12-28)4-3-5-24(21)31/h3-11,13,25,32H,14-16H2,1-2H3
InChIKeyPXBZLNKZGGVFKB-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.04
Rot. Bonds6

About 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile

1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile (PubChem CID 139388294) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile
PubChem CID139388294
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile
SMILESCc1c(C(O)CN(C)Cc2ccc(-n3ccc4c(C#N)cccc43)nc2)ccc2c1COC2=O
InChIInChI=1S/C27H24N4O3/c1-17-20(7-8-22-23(17)16-34-27(22)33)25(32)15-30(2)14-18-6-9-26(29-13-18)31-11-10-21-19(12-28)4-3-5-24(21)31/h3-11,13,25,32H,14-16H2,1-2H3
InChIKeyPXBZLNKZGGVFKB-UHFFFAOYSA-N
XLogP4.04
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile with MolForge

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Related Compounds

[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate
CID 166852528
[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate
CID 134531193
3-cyclopropyl-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile
CID 139388278
[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523695
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
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531192
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129
5-[1-hydroxy-2-[[6-(5-methyltetrazol-2-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 139388317
6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 121483477
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 91439958
6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
CID 137351025
6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 89442833

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile?
The IUPAC name of 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile (CID 139388294) is 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile?
The canonical SMILES for 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile is Cc1c(C(O)CN(C)Cc2ccc(-n3ccc4c(C#N)cccc43)nc2)ccc2c1COC2=O.
What is the InChIKey of 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile?
The InChIKey is PXBZLNKZGGVFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17-20(7-8-22-23(17)16-34-27(22)33)25(32)15-30(2)14-18-6-9-26(29-13-18)31-11-10-21-19(12-28)4-3-5-24(21)31/h3-11,13,25,32H,14-16H2,1-2H3.
What are the key properties of 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile?
1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile is sourced from PubChem (CID 139388294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).