[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone

C27H27N3O — CID 139757452

IUPAC[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H27N3O/c31-27(26-18-23-13-7-8-14-25(23)28-26)30-16-15-29(19-22-11-5-2-6-12-22)20-24(30)17-21-9-3-1-4-10-21/h1-14,18,24,28H,15-17,19-20H2/t24-/m0/s1
InChIKeyYBXHGDKCCJWLBN-DEOSSOPVSA-N
MW409.53 g/mol
LogP4.74
Rot. Bonds5

About [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone

[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 139757452) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID139757452
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H27N3O/c31-27(26-18-23-13-7-8-14-25(23)28-26)30-16-15-29(19-22-11-5-2-6-12-22)20-24(30)17-21-9-3-1-4-10-21/h1-14,18,24,28H,15-17,19-20H2/t24-/m0/s1
InChIKeyYBXHGDKCCJWLBN-DEOSSOPVSA-N
XLogP4.74
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 80504727
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
CID 155255124
1H-indol-2-yl-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 26313190
1H-indol-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572629
3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
CID 97153532
[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 69418415
3-(2-benzyl-4-methylpiperazine-1-carbonyl)-2H-2,7-naphthyridin-1-one
CID 166278482
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1H-indol-2-yl)methanone
CID 72840619
4-benzoyl-3-(1H-indol-2-ylmethyl)piperazine-1-carboxamide
CID 67602344
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone (CID 139757452) is [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccccc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is YBXHGDKCCJWLBN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O/c31-27(26-18-23-13-7-8-14-25(23)28-26)30-16-15-29(19-22-11-5-2-6-12-22)20-24(30)17-21-9-3-1-4-10-21/h1-14,18,24,28H,15-17,19-20H2/t24-/m0/s1.
What are the key properties of [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone?
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 409.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 139757452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).