[2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate

C29H38N2O3 — CID 166467773

IUPAC[2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)n2cc(CCN(C)C)c3ccccc32)c(OC(=O)C(C)C)c1
InChIInChI=1S/C29H38N2O3/c1-19(2)28(33)34-25-16-20(3)15-21(4)27(25)29(5,6)17-26(32)31-18-22(13-14-30(7)8)23-11-9-10-12-24(23)31/h9-12,15-16,18-19H,13-14,17H2,1-8H3
InChIKeyCEWIEVMBNVIAIH-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.93
Rot. Bonds8

About [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate

[2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate (PubChem CID 166467773) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate
PubChem CID166467773
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name[2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)n2cc(CCN(C)C)c3ccccc32)c(OC(=O)C(C)C)c1
InChIInChI=1S/C29H38N2O3/c1-19(2)28(33)34-25-16-20(3)15-21(4)27(25)29(5,6)17-26(32)31-18-22(13-14-30(7)8)23-11-9-10-12-24(23)31/h9-12,15-16,18-19H,13-14,17H2,1-8H3
InChIKeyCEWIEVMBNVIAIH-UHFFFAOYSA-N
XLogP5.93
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate?
The IUPAC name of [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate (CID 166467773) is [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate?
The canonical SMILES for [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate is Cc1cc(C)c(C(C)(C)CC(=O)n2cc(CCN(C)C)c3ccccc32)c(OC(=O)C(C)C)c1.
What is the InChIKey of [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate?
The InChIKey is CEWIEVMBNVIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-19(2)28(33)34-25-16-20(3)15-21(4)27(25)29(5,6)17-26(32)31-18-22(13-14-30(7)8)23-11-9-10-12-24(23)31/h9-12,15-16,18-19H,13-14,17H2,1-8H3.
What are the key properties of [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate?
[2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate has a molecular weight of 462.63 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate is sourced from PubChem (CID 166467773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).