4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile

C24H26N4O — CID 178185521

IUPAC4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile
SMILESCC(N)C1CCC(C(=O)Cc2ccnc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1
InChIInChI=1S/C24H26N4O/c1-15(26)17-6-8-19(9-7-17)23(29)12-20-10-11-27-24-21(20)13-22(28-24)18-4-2-16(14-25)3-5-18/h2-5,10-11,13,15,17,19H,6-9,12,26H2,1H3,(H,27,28)
InChIKeyJIHRMFYWDGXGIA-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.37
Rot. Bonds5

About 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile

4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile (PubChem CID 178185521) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile
PubChem CID178185521
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile
SMILESCC(N)C1CCC(C(=O)Cc2ccnc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1
InChIInChI=1S/C24H26N4O/c1-15(26)17-6-8-19(9-7-17)23(29)12-20-10-11-27-24-21(20)13-22(28-24)18-4-2-16(14-25)3-5-18/h2-5,10-11,13,15,17,19H,6-9,12,26H2,1H3,(H,27,28)
InChIKeyJIHRMFYWDGXGIA-UHFFFAOYSA-N
XLogP4.37
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile (CID 178185521) is 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile is CC(N)C1CCC(C(=O)Cc2ccnc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1.
What is the InChIKey of 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile?
The InChIKey is JIHRMFYWDGXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-15(26)17-6-8-19(9-7-17)23(29)12-20-10-11-27-24-21(20)13-22(28-24)18-4-2-16(14-25)3-5-18/h2-5,10-11,13,15,17,19H,6-9,12,26H2,1H3,(H,27,28).
What are the key properties of 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile?
4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile has a molecular weight of 386.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(1-aminoethyl)cyclohexyl]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 178185521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).