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

C27H33FN2O2 — CID 10160215

IUPAC1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN(C)C3CCCCC3)cc2c1C(=O)OC(C)c1cccc(F)c1
InChIInChI=1S/C27H33FN2O2/c1-18-26(27(31)32-19(2)21-8-7-9-22(28)17-21)24-16-20(12-13-25(24)29-18)14-15-30(3)23-10-5-4-6-11-23/h7-9,12-13,16-17,19,23,29H,4-6,10-11,14-15H2,1-3H3
InChIKeyWUXRXZIWCUFFNL-UHFFFAOYSA-N
MW436.57 g/mol
LogP6.34
Rot. Bonds7

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

1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 10160215) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID10160215
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN(C)C3CCCCC3)cc2c1C(=O)OC(C)c1cccc(F)c1
InChIInChI=1S/C27H33FN2O2/c1-18-26(27(31)32-19(2)21-8-7-9-22(28)17-21)24-16-20(12-13-25(24)29-18)14-15-30(3)23-10-5-4-6-11-23/h7-9,12-13,16-17,19,23,29H,4-6,10-11,14-15H2,1-3H3
InChIKeyWUXRXZIWCUFFNL-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate (CID 10160215) is 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-(3-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)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is WUXRXZIWCUFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-18-26(27(31)32-19(2)21-8-7-9-22(28)17-21)24-16-20(12-13-25(24)29-18)14-15-30(3)23-10-5-4-6-11-23/h7-9,12-13,16-17,19,23,29H,4-6,10-11,14-15H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate?
1-(3-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-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 10160215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).