5-tert-butyl-1H-indole-7-carbonitrile

C13H14N2 — CID 129148924

IUPAC5-tert-butyl-1H-indole-7-carbonitrile
SMILESCC(C)(C)c1cc(C#N)c2[nH]ccc2c1
InChIInChI=1S/C13H14N2/c1-13(2,3)11-6-9-4-5-15-12(9)10(7-11)8-14/h4-7,15H,1-3H3
InChIKeyJNFHDUODRMECBR-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.34
Rot. Bonds

About 5-tert-butyl-1H-indole-7-carbonitrile

5-tert-butyl-1H-indole-7-carbonitrile (PubChem CID 129148924) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 5-tert-butyl-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1H-indole-7-carbonitrile
PubChem CID129148924
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name5-tert-butyl-1H-indole-7-carbonitrile
SMILESCC(C)(C)c1cc(C#N)c2[nH]ccc2c1
InChIInChI=1S/C13H14N2/c1-13(2,3)11-6-9-4-5-15-12(9)10(7-11)8-14/h4-7,15H,1-3H3
InChIKeyJNFHDUODRMECBR-UHFFFAOYSA-N
XLogP3.34
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
Sumatriptan
CID 5358
N,N-Dimethyltryptamine
CID 6089
3,3'-Diindolylmethane
CID 3071
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
(-)-Agroclavine
CID 73484

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-indole-7-carbonitrile?
The IUPAC name of 5-tert-butyl-1H-indole-7-carbonitrile (CID 129148924) is 5-tert-butyl-1H-indole-7-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1H-indole-7-carbonitrile?
The canonical SMILES for 5-tert-butyl-1H-indole-7-carbonitrile is CC(C)(C)c1cc(C#N)c2[nH]ccc2c1.
What is the InChIKey of 5-tert-butyl-1H-indole-7-carbonitrile?
The InChIKey is JNFHDUODRMECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-13(2,3)11-6-9-4-5-15-12(9)10(7-11)8-14/h4-7,15H,1-3H3.
What are the key properties of 5-tert-butyl-1H-indole-7-carbonitrile?
5-tert-butyl-1H-indole-7-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-indole-7-carbonitrile is sourced from PubChem (CID 129148924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).