[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H26FN5O — CID 20940239

IUPAC[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C26H26FN5O/c1-18-19(2)32(17-20-4-7-22(27)8-5-20)24-9-6-21(16-23(18)24)25(33)30-12-14-31(15-13-30)26-28-10-3-11-29-26/h3-11,16H,12-15,17H2,1-2H3
InChIKeyJSDDXVGGJXKTFB-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.20
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 20940239) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID20940239
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C26H26FN5O/c1-18-19(2)32(17-20-4-7-22(27)8-5-20)24-9-6-21(16-23(18)24)25(33)30-12-14-31(15-13-30)26-28-10-3-11-29-26/h3-11,16H,12-15,17H2,1-2H3
InChIKeyJSDDXVGGJXKTFB-UHFFFAOYSA-N
XLogP4.20
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291085
[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666822
[4-(4-chlorophenyl)piperazin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 95754456
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
CID 5015099
N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
CID 39080442
N-[(4-fluorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20876874
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593241
1-[(4-fluorophenyl)methyl]-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 141094659
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9269248

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 20940239) is [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JSDDXVGGJXKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-18-19(2)32(17-20-4-7-22(27)8-5-20)24-9-6-21(16-23(18)24)25(33)30-12-14-31(15-13-30)26-28-10-3-11-29-26/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 443.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 20940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).