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

C25H29N3O2 — CID 29140119

IUPAC1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O2/c1-25(2,3)24(30)27-15-13-26(14-16-27)23(29)22-17-20-11-7-8-12-21(20)28(22)18-19-9-5-4-6-10-19/h4-12,17H,13-16,18H2,1-3H3
InChIKeyAXWARYHSSVYNKO-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.02
Rot. Bonds3

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

1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 29140119) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID29140119
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O2/c1-25(2,3)24(30)27-15-13-26(14-16-27)23(29)22-17-20-11-7-8-12-21(20)28(22)18-19-9-5-4-6-10-19/h4-12,17H,13-16,18H2,1-3H3
InChIKeyAXWARYHSSVYNKO-UHFFFAOYSA-N
XLogP4.02
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55923290
(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide
CID 94512799
(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-fluorophenyl)methyl]indol-2-yl]-[4-(1-phenylethyl)piperidin-1-yl]methanone
CID 70799314
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone
CID 55774194
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
CID 42808775
(1-ethylindol-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607135
1-(1-benzylindole-2-carbonyl)pyrrolidine-2-carboxamide
CID 56726565
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 29140119) is 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AXWARYHSSVYNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(2,3)24(30)27-15-13-26(14-16-27)23(29)22-17-20-11-7-8-12-21(20)28(22)18-19-9-5-4-6-10-19/h4-12,17H,13-16,18H2,1-3H3.
What are the key properties of 1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.02, 3 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 29140119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).