1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

C23H27N3O — CID 110397400

IUPAC1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1[nH]c2ccccc2c1CN1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C23H27N3O/c1-18-21(20-9-5-6-10-22(20)24-18)17-25-13-15-26(16-14-25)23(27)12-11-19-7-3-2-4-8-19/h2-10,24H,11-17H2,1H3
InChIKeyVFOVERATHDQNQM-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.75
Rot. Bonds5

About 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 110397400) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID110397400
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1[nH]c2ccccc2c1CN1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C23H27N3O/c1-18-21(20-9-5-6-10-22(20)24-18)17-25-13-15-26(16-14-25)23(27)12-11-19-7-3-2-4-8-19/h2-10,24H,11-17H2,1H3
InChIKeyVFOVERATHDQNQM-UHFFFAOYSA-N
XLogP3.75
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 110397400) is 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is Cc1[nH]c2ccccc2c1CN1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VFOVERATHDQNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-18-21(20-9-5-6-10-22(20)24-18)17-25-13-15-26(16-14-25)23(27)12-11-19-7-3-2-4-8-19/h2-10,24H,11-17H2,1H3.
What are the key properties of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 361.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110397400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).