[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone

C25H27F2N3O2 — CID 42667233

IUPAC[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCN(CC)CC1)n2Cc1cc(F)ccc1F
InChIInChI=1S/C25H27F2N3O2/c1-3-14-32-24-7-5-6-22-20(24)16-23(25(31)29-12-10-28(4-2)11-13-29)30(22)17-18-15-19(26)8-9-21(18)27/h3,5-9,15-16H,1,4,10-14,17H2,2H3
InChIKeyGASQXECRXFMWRR-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.31
Rot. Bonds7

About [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone

[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 42667233) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID42667233
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCN(CC)CC1)n2Cc1cc(F)ccc1F
InChIInChI=1S/C25H27F2N3O2/c1-3-14-32-24-7-5-6-22-20(24)16-23(25(31)29-12-10-28(4-2)11-13-29)30(22)17-18-15-19(26)8-9-21(18)27/h3,5-9,15-16H,1,4,10-14,17H2,2H3
InChIKeyGASQXECRXFMWRR-UHFFFAOYSA-N
XLogP4.31
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667216
[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42667209
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
CID 42667129
3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 83279314
1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42807293
ethyl 1-(1-but-2-enyl-4-prop-2-enoxyindole-2-carbonyl)piperidine-4-carboxylate
CID 71958234
[4-ethoxy-1-[(2-methylphenyl)methyl]indol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 42667282
[1-benzyl-4-[(2R)-butan-2-yl]oxyindol-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 93123879
N-butyl-1-[(2-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667169
4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 42803250
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422

Frequently Asked Questions

What is the IUPAC name of [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone (CID 42667233) is [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone is C=CCOc1cccc2c1cc(C(=O)N1CCN(CC)CC1)n2Cc1cc(F)ccc1F.
What is the InChIKey of [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is GASQXECRXFMWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-3-14-32-24-7-5-6-22-20(24)16-23(25(31)29-12-10-28(4-2)11-13-29)30(22)17-18-15-19(26)8-9-21(18)27/h3,5-9,15-16H,1,4,10-14,17H2,2H3.
What are the key properties of [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 439.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 42667233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).