(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C23H23N2O+ — CID 2480408

IUPAC(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H23N2O/c1-23(2)20-10-6-7-11-21(20)24(3)22(23)14-19(26)16-25-13-12-17-8-4-5-9-18(17)15-25/h4-15H,16H2,1-3H3/q+1/b22-14+
InChIKeyNHPRPVRUYWTIHO-HYARGMPZSA-N
MW343.45 g/mol
LogP4.01
Rot. Bonds3

About (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2480408) has the molecular formula C23H23N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2480408
Molecular FormulaC23H23N2O+
Molecular Weight343.45 g/mol
Exact Mass343.18
IUPAC Name(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H23N2O/c1-23(2)20-10-6-7-11-21(20)24(3)22(23)14-19(26)16-25-13-12-17-8-4-5-9-18(17)15-25/h4-15H,16H2,1-3H3/q+1/b22-14+
InChIKeyNHPRPVRUYWTIHO-HYARGMPZSA-N
XLogP4.01
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
CID 2497674
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98410855
1-quinolin-8-yloxy-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3467330

Frequently Asked Questions

What is the IUPAC name of (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2480408) is (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is NHPRPVRUYWTIHO-HYARGMPZSA-N. The full InChI is InChI=1S/C23H23N2O/c1-23(2)20-10-6-7-11-21(20)24(3)22(23)14-19(26)16-25-13-12-17-8-4-5-9-18(17)15-25/h4-15H,16H2,1-3H3/q+1/b22-14+.
What are the key properties of (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 343.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2480408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).