1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile

C20H21BN4 — CID 144859729

IUPAC1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
SMILESCc1ccc(Cn2ccc3c(N4CCB(C#N)CC4)ccnc32)cc1
InChIInChI=1S/C20H21BN4/c1-16-2-4-17(5-3-16)14-25-11-7-18-19(6-10-23-20(18)25)24-12-8-21(15-22)9-13-24/h2-7,10-11H,8-9,12-14H2,1H3
InChIKeyHAHHUKYRTLXSSO-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.77
Rot. Bonds3

About 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile

1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile (PubChem CID 144859729) has the molecular formula C20H21BN4 and a molecular weight of 328.23 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
PubChem CID144859729
Molecular FormulaC20H21BN4
Molecular Weight328.23 g/mol
Exact Mass328.19
IUPAC Name1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
SMILESCc1ccc(Cn2ccc3c(N4CCB(C#N)CC4)ccnc32)cc1
InChIInChI=1S/C20H21BN4/c1-16-2-4-17(5-3-16)14-25-11-7-18-19(6-10-23-20(18)25)24-12-8-21(15-22)9-13-24/h2-7,10-11H,8-9,12-14H2,1H3
InChIKeyHAHHUKYRTLXSSO-UHFFFAOYSA-N
XLogP3.77
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile (CID 144859729) is 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile is Cc1ccc(Cn2ccc3c(N4CCB(C#N)CC4)ccnc32)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
The InChIKey is HAHHUKYRTLXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4/c1-16-2-4-17(5-3-16)14-25-11-7-18-19(6-10-23-20(18)25)24-12-8-21(15-22)9-13-24/h2-7,10-11H,8-9,12-14H2,1H3.
What are the key properties of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 328.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 144859729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).