3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile

C17H22N2 — CID 82499617

IUPAC3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile
SMILESCc1c(CCC#N)c2cc(C(C)(C)C)ccc2n1C
InChIInChI=1S/C17H22N2/c1-12-14(7-6-10-18)15-11-13(17(2,3)4)8-9-16(15)19(12)5/h8-9,11H,6-7H2,1-5H3
InChIKeyUIIILYRDHALVFM-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.24
Rot. Bonds2

About 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile

3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile (PubChem CID 82499617) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile
PubChem CID82499617
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile
SMILESCc1c(CCC#N)c2cc(C(C)(C)C)ccc2n1C
InChIInChI=1S/C17H22N2/c1-12-14(7-6-10-18)15-11-13(17(2,3)4)8-9-16(15)19(12)5/h8-9,11H,6-7H2,1-5H3
InChIKeyUIIILYRDHALVFM-UHFFFAOYSA-N
XLogP4.24
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,5-trimethylindol-3-yl)propanenitrile
CID 82492674
3-(5-tert-butyl-1,2-dimethylindol-3-yl)propan-1-amine
CID 82500218
2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
CID 121407193
2,5-ditert-butyl-1,3-dimethylindole
CID 59882822
2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
CID 82494814
N,N-dimethyl-2-(1,2,5-trimethylindol-3-yl)ethanamine
CID 59939722
N-ethyl-2-(1,2,5-trimethylindol-3-yl)ethanamine
CID 82495215
N,N-dimethyl-3-(1,2,5-trimethylindol-3-yl)propan-1-amine
CID 170866976
3-hexyl-1,2-dimethylindol-5-amine
CID 19016534
3-butyl-5-methoxy-1,2-dimethylindole
CID 129194050
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2-(5-bromo-1,2-dimethylindol-3-yl)-N-methylethanamine
CID 82502211

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile?
The IUPAC name of 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile (CID 82499617) is 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile.
What is the SMILES notation for 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile?
The canonical SMILES for 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile is Cc1c(CCC#N)c2cc(C(C)(C)C)ccc2n1C.
What is the InChIKey of 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile?
The InChIKey is UIIILYRDHALVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-12-14(7-6-10-18)15-11-13(17(2,3)4)8-9-16(15)19(12)5/h8-9,11H,6-7H2,1-5H3.
What are the key properties of 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile?
3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile has a molecular weight of 254.38 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile is sourced from PubChem (CID 82499617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).