[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone

C27H30FN3O — CID 141333987

IUPAC[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1C=CCCC1
InChIInChI=1S/C27H30FN3O/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21/h3,5-9,11-13,21,29H,2,4,10,14-18H2,1H3
InChIKeyCCJDBYHGEDGUJK-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.01
Rot. Bonds4

About [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone

[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone (PubChem CID 141333987) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone
PubChem CID141333987
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1C=CCCC1
InChIInChI=1S/C27H30FN3O/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21/h3,5-9,11-13,21,29H,2,4,10,14-18H2,1H3
InChIKeyCCJDBYHGEDGUJK-UHFFFAOYSA-N
XLogP5.01
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920323
[1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone
CID 57404035
[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 58147510
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52943410
[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 86651085
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289
[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920499
carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride
CID 174649174
[2-(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
CID 82509255
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483

Frequently Asked Questions

What is the IUPAC name of [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone (CID 141333987) is [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1C=CCCC1.
What is the InChIKey of [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is CCJDBYHGEDGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21/h3,5-9,11-13,21,29H,2,4,10,14-18H2,1H3.
What are the key properties of [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone?
[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 431.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 141333987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).