[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone

C27H30FN5O — CID 143126584

IUPAC[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone
SMILESC=C(Cc1c[nH]c2c(C(=C)NNC)ccc(F)c12)C(=C)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C27H30FN5O/c1-18(16-22-17-30-26-23(19(2)31-29-4)10-11-24(28)25(22)26)20(3)32-12-14-33(15-13-32)27(34)21-8-6-5-7-9-21/h5-11,17,29-31H,1-3,12-16H2,4H3
InChIKeyIFLXPCPFHRNPMF-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.07
Rot. Bonds8

About [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone

[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 143126584) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone
PubChem CID143126584
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone
SMILESC=C(Cc1c[nH]c2c(C(=C)NNC)ccc(F)c12)C(=C)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C27H30FN5O/c1-18(16-22-17-30-26-23(19(2)31-29-4)10-11-24(28)25(22)26)20(3)32-12-14-33(15-13-32)27(34)21-8-6-5-7-9-21/h5-11,17,29-31H,1-3,12-16H2,4H3
InChIKeyIFLXPCPFHRNPMF-UHFFFAOYSA-N
XLogP4.07
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone with MolForge

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-indol-3-yl]ethane-1,2-dione
CID 59069138
N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
CID 142107599
3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 90946647
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone (CID 143126584) is [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone is C=C(Cc1c[nH]c2c(C(=C)NNC)ccc(F)c12)C(=C)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is IFLXPCPFHRNPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-18(16-22-17-30-26-23(19(2)31-29-4)10-11-24(28)25(22)26)20(3)32-12-14-33(15-13-32)27(34)21-8-6-5-7-9-21/h5-11,17,29-31H,1-3,12-16H2,4H3.
What are the key properties of [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone?
[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 459.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 143126584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).