[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone

C26H28FN3O2 — CID 57404035

IUPAC[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1[C@H]1C=CCCC1
InChIInChI=1S/C26H28FN3O2/c1-18-11-12-19(27)17-23(18)32-26-24(25(31)29-15-13-28-14-16-29)21-9-5-6-10-22(21)30(26)20-7-3-2-4-8-20/h3,5-7,9-12,17,20,28H,2,4,8,13-16H2,1H3/t20-/m0/s1
InChIKeyXGQGEYWNCFBSST-FQEVSTJZSA-N
MW433.53 g/mol
LogP5.21
Rot. Bonds4

About [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone

[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone (PubChem CID 57404035) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone
PubChem CID57404035
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1[C@H]1C=CCCC1
InChIInChI=1S/C26H28FN3O2/c1-18-11-12-19(27)17-23(18)32-26-24(25(31)29-15-13-28-14-16-29)21-9-5-6-10-22(21)30(26)20-7-3-2-4-8-20/h3,5-7,9-12,17,20,28H,2,4,8,13-16H2,1H3/t20-/m0/s1
InChIKeyXGQGEYWNCFBSST-FQEVSTJZSA-N
XLogP5.21
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone (CID 57404035) is [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1[C@H]1C=CCCC1.
What is the InChIKey of [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is XGQGEYWNCFBSST-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-18-11-12-19(27)17-23(18)32-26-24(25(31)29-15-13-28-14-16-29)21-9-5-6-10-22(21)30(26)20-7-3-2-4-8-20/h3,5-7,9-12,17,20,28H,2,4,8,13-16H2,1H3/t20-/m0/s1.
What are the key properties of [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone?
[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 433.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 57404035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).