(E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine

C14H18N2 — CID 153390168

IUPAC(E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine
SMILESC/N=C/C(C)=C(\C)C1=CNC2CC=CC=C12
InChIInChI=1S/C14H18N2/c1-10(8-15-3)11(2)13-9-16-14-7-5-4-6-12(13)14/h4-6,8-9,14,16H,7H2,1-3H3/b11-10+,15-8+
InChIKeyUQPSSDIVVVEHII-OQYPFEDXSA-N
MW214.31 g/mol
LogP2.77
Rot. Bonds2

About (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine

(E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine (PubChem CID 153390168) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine
PubChem CID153390168
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name(E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine
SMILESC/N=C/C(C)=C(\C)C1=CNC2CC=CC=C12
InChIInChI=1S/C14H18N2/c1-10(8-15-3)11(2)13-9-16-14-7-5-4-6-12(13)14/h4-6,8-9,14,16H,7H2,1-3H3/b11-10+,15-8+
InChIKeyUQPSSDIVVVEHII-OQYPFEDXSA-N
XLogP2.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine?
The IUPAC name of (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine (CID 153390168) is (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine.
What is the SMILES notation for (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine?
The canonical SMILES for (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine is C/N=C/C(C)=C(\C)C1=CNC2CC=CC=C12.
What is the InChIKey of (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine?
The InChIKey is UQPSSDIVVVEHII-OQYPFEDXSA-N. The full InChI is InChI=1S/C14H18N2/c1-10(8-15-3)11(2)13-9-16-14-7-5-4-6-12(13)14/h4-6,8-9,14,16H,7H2,1-3H3/b11-10+,15-8+.
What are the key properties of (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine?
(E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine has a molecular weight of 214.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7,7a-dihydro-1H-indol-3-yl)-N,2-dimethylbut-2-en-1-imine is sourced from PubChem (CID 153390168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).