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

C26H33N3O2 — CID 11732538

IUPAC2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOc1ccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1
InChIInChI=1S/C26H33N3O2/c1-31-22-11-9-21(10-12-22)29-18-16-28(17-19-29)15-3-2-13-26-14-5-7-20-6-4-8-23(24(20)26)27-25(26)30/h4,6,8-12H,2-3,5,7,13-19H2,1H3,(H,27,30)
InChIKeyWOHIAPZKTUZQDB-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.21
Rot. Bonds7

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

2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11732538) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11732538
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOc1ccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1
InChIInChI=1S/C26H33N3O2/c1-31-22-11-9-21(10-12-22)29-18-16-28(17-19-29)15-3-2-13-26-14-5-7-20-6-4-8-23(24(20)26)27-25(26)30/h4,6,8-12H,2-3,5,7,13-19H2,1H3,(H,27,30)
InChIKeyWOHIAPZKTUZQDB-UHFFFAOYSA-N
XLogP4.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one with MolForge

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Related Compounds

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
CID 4880035
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
7-{[4-(4-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-propylisoindolin-1-one
CID 16193482
2a-[4-{4-(2-Methoxyphenyl)piperazinyl}butyl]-2a,3,4,5-tetrahydrobenz[cd]indole-2(1H)-one
CID 9845006
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9906454
5-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-1,3-dihydro-indol-2-one
CID 10761290
2a-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10862697
6-methoxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10938620
3-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11545363
3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-2-one
CID 11603891
2a-[4-(4-Methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11811833
2a-(4-(4,5,6,7-Tetrahydro-furo[3,2-c]pyridin-5-yl)butyl)-2a,3,4,5-tetrahydro-1H-benz[cd]indol-2-one
CID 18377409

Frequently Asked Questions

What is the IUPAC name of 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11732538) is 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is COc1ccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1.
What is the InChIKey of 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is WOHIAPZKTUZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-31-22-11-9-21(10-12-22)29-18-16-28(17-19-29)15-3-2-13-26-14-5-7-20-6-4-8-23(24(20)26)27-25(26)30/h4,6,8-12H,2-3,5,7,13-19H2,1H3,(H,27,30).
What are the key properties of 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 419.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11732538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).