(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium

C15H18N+ — CID 118358686

IUPAC(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium
SMILESC/C=C1\CC[N+]2=C1C(C)(C)c1ccccc12
InChIInChI=1S/C15H18N/c1-4-11-9-10-16-13-8-6-5-7-12(13)15(2,3)14(11)16/h4-8H,9-10H2,1-3H3/q+1/b11-4+
InChIKeyUGTRHEFMLJWZMP-NYYWCZLTSA-N
MW212.32 g/mol
LogP3.41
Rot. Bonds

About (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium

(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium (PubChem CID 118358686) has the molecular formula C15H18N+ and a molecular weight of 212.32 g/mol. Its IUPAC name is (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium.

Molecular Properties

Compound Name(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium
PubChem CID118358686
Molecular FormulaC15H18N+
Molecular Weight212.32 g/mol
Exact Mass212.14
IUPAC Name(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium
SMILESC/C=C1\CC[N+]2=C1C(C)(C)c1ccccc12
InChIInChI=1S/C15H18N/c1-4-11-9-10-16-13-8-6-5-7-12(13)15(2,3)14(11)16/h4-8H,9-10H2,1-3H3/q+1/b11-4+
InChIKeyUGTRHEFMLJWZMP-NYYWCZLTSA-N
XLogP3.41
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium?
The IUPAC name of (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium (CID 118358686) is (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium.
What is the SMILES notation for (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium?
The canonical SMILES for (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium is C/C=C1\CC[N+]2=C1C(C)(C)c1ccccc12.
What is the InChIKey of (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium?
The InChIKey is UGTRHEFMLJWZMP-NYYWCZLTSA-N. The full InChI is InChI=1S/C15H18N/c1-4-11-9-10-16-13-8-6-5-7-12(13)15(2,3)14(11)16/h4-8H,9-10H2,1-3H3/q+1/b11-4+.
What are the key properties of (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium?
(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium has a molecular weight of 212.32 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium is sourced from PubChem (CID 118358686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).