2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C25H29NO4 — CID 4089115

IUPAC2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2c[nH]c3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C25H29NO4/c1-24(2)9-17(27)22(18(28)10-24)21(15-13-26-16-8-6-5-7-14(15)16)23-19(29)11-25(3,4)12-20(23)30/h5-8,13,21-23,26H,9-12H2,1-4H3
InChIKeyQAPRBGOGYSJLHU-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.40
Rot. Bonds3

About 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4089115) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4089115
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2c[nH]c3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C25H29NO4/c1-24(2)9-17(27)22(18(28)10-24)21(15-13-26-16-8-6-5-7-14(15)16)23-19(29)11-25(3,4)12-20(23)30/h5-8,13,21-23,26H,9-12H2,1-4H3
InChIKeyQAPRBGOGYSJLHU-UHFFFAOYSA-N
XLogP4.40
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534
3-propan-2-yl-1H-indole
CID 12534824
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
5-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102217046
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
2-[(S)-1H-indol-3-yl(phenyl)methyl]indene-1,3-dione
CID 129384522
2-hydroxy-2-(1H-indol-3-yl)-N-methylacetamide
CID 83532275
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
5-[1H-indol-3-yl(phenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 25098653
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
2-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
CID 140997684
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 4089115) is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(c2c[nH]c3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QAPRBGOGYSJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-24(2)9-17(27)22(18(28)10-24)21(15-13-26-16-8-6-5-7-14(15)16)23-19(29)11-25(3,4)12-20(23)30/h5-8,13,21-23,26H,9-12H2,1-4H3.
What are the key properties of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4089115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).