1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one

C26H31N3O2 — CID 55923290

IUPAC1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O2/c1-20(2)12-13-25(30)27-14-16-28(17-15-27)26(31)24-18-22-10-6-7-11-23(22)29(24)19-21-8-4-3-5-9-21/h3-11,18,20H,12-17,19H2,1-2H3
InChIKeyGWKIRWJBFTUIPP-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.41
Rot. Bonds6

About 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one

1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 55923290) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
PubChem CID55923290
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O2/c1-20(2)12-13-25(30)27-14-16-28(17-15-27)26(31)24-18-22-10-6-7-11-23(22)29(24)19-21-8-4-3-5-9-21/h3-11,18,20H,12-17,19H2,1-2H3
InChIKeyGWKIRWJBFTUIPP-UHFFFAOYSA-N
XLogP4.41
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 29140119
(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide
CID 94512799
[1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-(1-phenylethyl)piperidin-1-yl]methanone
CID 70799314
(1-ethylindol-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607135
(1-benzylindol-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 71893736
(5-amino-1-benzylindol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 42806101
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone
CID 55774194
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-(1-benzylindole-2-carbonyl)pyrrolidine-2-carboxamide
CID 56726565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one (CID 55923290) is 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is GWKIRWJBFTUIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20(2)12-13-25(30)27-14-16-28(17-15-27)26(31)24-18-22-10-6-7-11-23(22)29(24)19-21-8-4-3-5-9-21/h3-11,18,20H,12-17,19H2,1-2H3.
What are the key properties of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one?
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 417.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 55923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).