1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate

C28H38N2O2 — CID 10296631

IUPAC1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OC(C)c3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C28H38N2O2/c1-8-30(9-2)17-16-21-10-15-25-24(18-21)26(19(3)29-25)27(31)32-20(4)22-11-13-23(14-12-22)28(5,6)7/h10-15,18,20,29H,8-9,16-17H2,1-7H3
InChIKeyNENOZIKFUGQMGG-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.58
Rot. Bonds8

About 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate

1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 10296631) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID10296631
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OC(C)c3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C28H38N2O2/c1-8-30(9-2)17-16-21-10-15-25-24(18-21)26(19(3)29-25)27(31)32-20(4)22-11-13-23(14-12-22)28(5,6)7/h10-15,18,20,29H,8-9,16-17H2,1-7H3
InChIKeyNENOZIKFUGQMGG-UHFFFAOYSA-N
XLogP6.58
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate (CID 10296631) is 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate is CCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OC(C)c3ccc(C(C)(C)C)cc3)c2c1.
What is the InChIKey of 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is NENOZIKFUGQMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-8-30(9-2)17-16-21-10-15-25-24(18-21)26(19(3)29-25)27(31)32-20(4)22-11-13-23(14-12-22)28(5,6)7/h10-15,18,20,29H,8-9,16-17H2,1-7H3.
What are the key properties of 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 10296631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).