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

C26H29NO4 — CID 23775599

IUPAC2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(C(c2c(C)[nH]c3ccccc23)C2C(=O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C26H29NO4/c1-15-23(17-8-6-7-9-18(17)27-15)24(16-10-11-21(30-4)22(12-16)31-5)25-19(28)13-26(2,3)14-20(25)29/h6-12,24-25,27H,13-14H2,1-5H3
InChIKeySRJMLMRGTLUUEG-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.20
Rot. Bonds5

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

2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 23775599) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID23775599
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(C(c2c(C)[nH]c3ccccc23)C2C(=O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C26H29NO4/c1-15-23(17-8-6-7-9-18(17)27-15)24(16-10-11-21(30-4)22(12-16)31-5)25-19(28)13-26(2,3)14-20(25)29/h6-12,24-25,27H,13-14H2,1-5H3
InChIKeySRJMLMRGTLUUEG-UHFFFAOYSA-N
XLogP5.20
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 23775599) is 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(C(c2c(C)[nH]c3ccccc23)C2C(=O)CC(C)(C)CC2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is SRJMLMRGTLUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-15-23(17-8-6-7-9-18(17)27-15)24(16-10-11-21(30-4)22(12-16)31-5)25-19(28)13-26(2,3)14-20(25)29/h6-12,24-25,27H,13-14H2,1-5H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 419.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 23775599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).