(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone

C21H23N3O — CID 113204222

IUPAC(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)[nH]c2ccccc12
InChIInChI=1S/C21H23N3O/c1-16-18-9-5-6-10-19(18)22-20(16)21(25)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10,22H,11-15H2,1H3
InChIKeyBFXZLEJHWZFSRG-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.43
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone

(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone (PubChem CID 113204222) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
PubChem CID113204222
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)[nH]c2ccccc12
InChIInChI=1S/C21H23N3O/c1-16-18-9-5-6-10-19(18)22-20(16)21(25)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10,22H,11-15H2,1H3
InChIKeyBFXZLEJHWZFSRG-UHFFFAOYSA-N
XLogP3.43
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.43
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

1-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 53013284
furan-2-yl-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53117750
(3-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 113204223
(4-chlorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013270
[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 53013280
(2-bromophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013272
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289
[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
CID 71725059
(3-chloro-1H-indol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607083
(4-benzylpiperazin-1-yl)-(3-methylfuran-2-yl)methanone
CID 110695645
(4-benzylpiperazin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 110695185
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone (CID 113204222) is (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone is Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)[nH]c2ccccc12.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone?
The InChIKey is BFXZLEJHWZFSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16-18-9-5-6-10-19(18)22-20(16)21(25)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10,22H,11-15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone?
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone has a molecular weight of 333.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 113204222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).