(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone

C21H19F2N3O2 — CID 53013289

IUPAC(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)[nH]c2ccccc12
InChIInChI=1S/C21H19F2N3O2/c1-13-15-4-2-3-5-18(15)24-19(13)21(28)26-10-8-25(9-11-26)20(27)14-6-7-16(22)17(23)12-14/h2-7,12,24H,8-11H2,1H3
InChIKeyKKGBQSOMBKMSPF-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.35
Rot. Bonds2

About (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 53013289) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
PubChem CID53013289
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)[nH]c2ccccc12
InChIInChI=1S/C21H19F2N3O2/c1-13-15-4-2-3-5-18(15)24-19(13)21(28)26-10-8-25(9-11-26)20(27)14-6-7-16(22)17(23)12-14/h2-7,12,24H,8-11H2,1H3
InChIKeyKKGBQSOMBKMSPF-UHFFFAOYSA-N
XLogP3.35
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013270
(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
CID 110397417
(3-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 113204223
[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 53013280
furan-2-yl-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53117750
(2-bromophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013272
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
CID 113204222
1-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 53013284
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone (CID 53013289) is (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)[nH]c2ccccc12.
What is the InChIKey of (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is KKGBQSOMBKMSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-13-15-4-2-3-5-18(15)24-19(13)21(28)26-10-8-25(9-11-26)20(27)14-6-7-16(22)17(23)12-14/h2-7,12,24H,8-11H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 383.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53013289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).