6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile

C20H23N3 — CID 135086952

IUPAC6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile
SMILESCn1c(/C=N/C(C)(C)C)c(C#CCCCC#N)c2ccccc21
InChIInChI=1S/C20H23N3/c1-20(2,3)22-15-19-17(11-7-5-6-10-14-21)16-12-8-9-13-18(16)23(19)4/h8-9,12-13,15H,5-6,10H2,1-4H3/b22-15+
InChIKeyWYIWMDPAFGHDDR-PXLXIMEGSA-N
MW305.43 g/mol
LogP4.44
Rot. Bonds3

About 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile

6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile (PubChem CID 135086952) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile.

Molecular Properties

Compound Name6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile
PubChem CID135086952
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile
SMILESCn1c(/C=N/C(C)(C)C)c(C#CCCCC#N)c2ccccc21
InChIInChI=1S/C20H23N3/c1-20(2,3)22-15-19-17(11-7-5-6-10-14-21)16-12-8-9-13-18(16)23(19)4/h8-9,12-13,15H,5-6,10H2,1-4H3/b22-15+
InChIKeyWYIWMDPAFGHDDR-PXLXIMEGSA-N
XLogP4.44
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile?
The IUPAC name of 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile (CID 135086952) is 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile.
What is the SMILES notation for 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile?
The canonical SMILES for 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile is Cn1c(/C=N/C(C)(C)C)c(C#CCCCC#N)c2ccccc21.
What is the InChIKey of 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile?
The InChIKey is WYIWMDPAFGHDDR-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H23N3/c1-20(2,3)22-15-19-17(11-7-5-6-10-14-21)16-12-8-9-13-18(16)23(19)4/h8-9,12-13,15H,5-6,10H2,1-4H3/b22-15+.
What are the key properties of 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile?
6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile has a molecular weight of 305.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butyliminomethyl)-1-methylindol-3-yl]hex-5-ynenitrile is sourced from PubChem (CID 135086952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).