2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione

C18H20N2O2 — CID 146459301

IUPAC2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2cccc3c2ccn3C)CC1=O
InChIInChI=1S/C18H20N2O2/c1-19(2)11-15-17(21)9-12(10-18(15)22)13-5-4-6-16-14(13)7-8-20(16)3/h4-8,11-12H,9-10H2,1-3H3/b15-11-
InChIKeyAXMHEKCOXJFUSA-PTNGSMBKSA-N
MW296.37 g/mol
LogP2.64
Rot. Bonds2

About 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione

2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione (PubChem CID 146459301) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione
PubChem CID146459301
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2cccc3c2ccn3C)CC1=O
InChIInChI=1S/C18H20N2O2/c1-19(2)11-15-17(21)9-12(10-18(15)22)13-5-4-6-16-14(13)7-8-20(16)3/h4-8,11-12H,9-10H2,1-3H3/b15-11-
InChIKeyAXMHEKCOXJFUSA-PTNGSMBKSA-N
XLogP2.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dithian-2-yl)-1-methylindole
CID 134981351
N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide
CID 146459660
(3E,11bR)-3-(dimethylaminomethylidene)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 1478903
N-cyclohexyl-1-methylindol-4-amine
CID 159436359
4-chloro-1-methylindole;ethane
CID 142062846
3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide
CID 146459608
N,N-dimethylformamide;1-methylindole
CID 157183236
1-methyl-4-(1-methylpiperidin-4-yl)oxyindole
CID 126952178
(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135116045
2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione
CID 146647193
4-methoxy-1-methyl-5-piperidin-4-ylindole
CID 82622478
ethane;1-methyl-4-nitroindole
CID 143310904

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione (CID 146459301) is 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione is CN(C)C=C1C(=O)CC(c2cccc3c2ccn3C)CC1=O.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione?
The InChIKey is AXMHEKCOXJFUSA-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-19(2)11-15-17(21)9-12(10-18(15)22)13-5-4-6-16-14(13)7-8-20(16)3/h4-8,11-12H,9-10H2,1-3H3/b15-11-.
What are the key properties of 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione has a molecular weight of 296.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-(1-methylindol-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 146459301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).