(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

C24H28FN3O2 — CID 21100667

IUPAC(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
SMILESCCOc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H28FN3O2/c1-4-30-23-12-22-19(9-10-26-22)11-21(23)24(29)28-14-16(2)27(13-17(28)3)15-18-5-7-20(25)8-6-18/h5-12,16-17,26H,4,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyCCKXXODQLQQLIO-DLBZAZTESA-N
MW409.51 g/mol
LogP4.44
Rot. Bonds5

About (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 21100667) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
PubChem CID21100667
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
SMILESCCOc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H28FN3O2/c1-4-30-23-12-22-19(9-10-26-22)11-21(23)24(29)28-14-16(2)27(13-17(28)3)15-18-5-7-20(25)8-6-18/h5-12,16-17,26H,4,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyCCKXXODQLQQLIO-DLBZAZTESA-N
XLogP4.44
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (CID 21100667) is (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is CCOc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is CCKXXODQLQQLIO-DLBZAZTESA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-4-30-23-12-22-19(9-10-26-22)11-21(23)24(29)28-14-16(2)27(13-17(28)3)15-18-5-7-20(25)8-6-18/h5-12,16-17,26H,4,13-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 409.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 21100667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).