2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C27H35N3O — CID 11112531

IUPAC2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1cccc(C)c1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H35N3O/c1-20-8-5-9-21(2)25(20)30-18-16-29(17-19-30)15-4-3-13-27-14-7-11-22-10-6-12-23(24(22)27)28-26(27)31/h5-6,8-10,12H,3-4,7,11,13-19H2,1-2H3,(H,28,31)
InChIKeyMXCOLZHACUEKRL-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.82
Rot. Bonds6

About 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11112531) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11112531
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1cccc(C)c1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H35N3O/c1-20-8-5-9-21(2)25(20)30-18-16-29(17-19-30)15-4-3-13-27-14-7-11-22-10-6-12-23(24(22)27)28-26(27)31/h5-6,8-10,12H,3-4,7,11,13-19H2,1-2H3,(H,28,31)
InChIKeyMXCOLZHACUEKRL-UHFFFAOYSA-N
XLogP4.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ropinirole
CID 5095
Ropinirole Hydrochloride
CID 68727
DR-4004
CID 9843179
3-(4-Dimethylaminonaphthalen-1-ylmethylene)-1,3-dihydroindol-2-one
CID 24906291
3-(4-Dimethylamino-naphthalen-1-ylmethylene)-1,3-dihydro-indol-2-one
CID 9839842
1-(5-(4-phenylpiperazin-1-yl)pentyl)benzo[cd]indol-2(1H)-one
CID 9843889
6-[4-(2-methylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11785183
3-{4-[4-(4-chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 11524413
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
CID 24854273
N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)benzamide
CID 44250342
(3E)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1H-indol-2-one
CID 5703613

Frequently Asked Questions

What is the IUPAC name of 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11112531) is 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1cccc(C)c1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is MXCOLZHACUEKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-20-8-5-9-21(2)25(20)30-18-16-29(17-19-30)15-4-3-13-27-14-7-11-22-10-6-12-23(24(22)27)28-26(27)31/h5-6,8-10,12H,3-4,7,11,13-19H2,1-2H3,(H,28,31).
What are the key properties of 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 417.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).