1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate

C27H33FN2O2 — CID 22311942

IUPAC1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN(C)C3CCCCC3)cc2c1C(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C27H33FN2O2/c1-18-26(27(31)32-19(2)21-10-12-22(28)13-11-21)24-17-20(9-14-25(24)29-18)15-16-30(3)23-7-5-4-6-8-23/h9-14,17,19,23,29H,4-8,15-16H2,1-3H3
InChIKeyDZFZOXAMYHUPIT-UHFFFAOYSA-N
MW436.57 g/mol
LogP6.34
Rot. Bonds7

About 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate

1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 22311942) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID22311942
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN(C)C3CCCCC3)cc2c1C(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C27H33FN2O2/c1-18-26(27(31)32-19(2)21-10-12-22(28)13-11-21)24-17-20(9-14-25(24)29-18)15-16-30(3)23-7-5-4-6-8-23/h9-14,17,19,23,29H,4-8,15-16H2,1-3H3
InChIKeyDZFZOXAMYHUPIT-UHFFFAOYSA-N
XLogP6.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]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-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate (CID 22311942) is 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CCN(C)C3CCCCC3)cc2c1C(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is DZFZOXAMYHUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-18-26(27(31)32-19(2)21-10-12-22(28)13-11-21)24-17-20(9-14-25(24)29-18)15-16-30(3)23-7-5-4-6-8-23/h9-14,17,19,23,29H,4-8,15-16H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 22311942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).