4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C23H25N5O — CID 170614336

IUPAC4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccnc3[nH]cc(C#N)c23)ccc1C1CCN(C(=O)C(C)N)CC1
InChIInChI=1S/C23H25N5O/c1-14-11-17(20-5-8-26-22-21(20)18(12-24)13-27-22)3-4-19(14)16-6-9-28(10-7-16)23(29)15(2)25/h3-5,8,11,13,15-16H,6-7,9-10,25H2,1-2H3,(H,26,27)
InChIKeyKEOOAYFEVMWZLO-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.46
Rot. Bonds3

About 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 170614336) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID170614336
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccnc3[nH]cc(C#N)c23)ccc1C1CCN(C(=O)C(C)N)CC1
InChIInChI=1S/C23H25N5O/c1-14-11-17(20-5-8-26-22-21(20)18(12-24)13-27-22)3-4-19(14)16-6-9-28(10-7-16)23(29)15(2)25/h3-5,8,11,13,15-16H,6-7,9-10,25H2,1-2H3,(H,26,27)
InChIKeyKEOOAYFEVMWZLO-UHFFFAOYSA-N
XLogP3.46
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 170614336) is 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(-c2ccnc3[nH]cc(C#N)c23)ccc1C1CCN(C(=O)C(C)N)CC1.
What is the InChIKey of 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is KEOOAYFEVMWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-14-11-17(20-5-8-26-22-21(20)18(12-24)13-27-22)3-4-19(14)16-6-9-28(10-7-16)23(29)15(2)25/h3-5,8,11,13,15-16H,6-7,9-10,25H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 387.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 170614336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).