4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C30H32N4 — CID 142474986

IUPAC4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H32N4/c1-30(2,3)25-10-8-24(9-11-25)29-28(23-6-4-21(18-31)5-7-23)26-14-17-34(27(26)19-33-29)20-22-12-15-32-16-13-22/h4-11,14,17,19,22,32H,12-13,15-16,20H2,1-3H3
InChIKeyPACVMYQCMOUTOK-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.54
Rot. Bonds4

About 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474986) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474986
Molecular FormulaC30H32N4
Molecular Weight448.61 g/mol
Exact Mass448.26
IUPAC Name4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H32N4/c1-30(2,3)25-10-8-24(9-11-25)29-28(23-6-4-21(18-31)5-7-23)26-14-17-34(27(26)19-33-29)20-22-12-15-32-16-13-22/h4-11,14,17,19,22,32H,12-13,15-16,20H2,1-3H3
InChIKeyPACVMYQCMOUTOK-UHFFFAOYSA-N
XLogP6.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

9-(4'-Aminophenyl)-9H-pyrido(3,4-b)indole
CID 154224
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 10172517
5-Vinyl-3-pyridinecarbonitrile, 31
CID 44252052
5-Vinyl-3-pyridinecarbonitrile, 37
CID 44253668
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11279810
2-(1-methyl-1H-indol-3-yl)-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646980
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
12,13-dehydromanzamine A
CID 23643835
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
4-((1Z)-2-beta-carbolinylvinyl)benzenecarbonitrile
CID 5296050

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474986) is 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CC(C)(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is PACVMYQCMOUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4/c1-30(2,3)25-10-8-24(9-11-25)29-28(23-6-4-21(18-31)5-7-23)26-14-17-34(27(26)19-33-29)20-22-12-15-32-16-13-22/h4-11,14,17,19,22,32H,12-13,15-16,20H2,1-3H3.
What are the key properties of 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 448.61 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).