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

C26H33N3O2 — CID 10862697

IUPAC2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOc1cccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)c1
InChIInChI=1S/C26H33N3O2/c1-31-22-10-5-9-21(19-22)29-17-15-28(16-18-29)14-3-2-12-26-13-6-8-20-7-4-11-23(24(20)26)27-25(26)30/h4-5,7,9-11,19H,2-3,6,8,12-18H2,1H3,(H,27,30)
InChIKeyRICXTHKKAYORIJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.21
Rot. Bonds7

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

2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10862697) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10862697
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOc1cccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)c1
InChIInChI=1S/C26H33N3O2/c1-31-22-10-5-9-21(19-22)29-17-15-28(16-18-29)14-3-2-12-26-13-6-8-20-7-4-11-23(24(20)26)27-25(26)30/h4-5,7,9-11,19H,2-3,6,8,12-18H2,1H3,(H,27,30)
InChIKeyRICXTHKKAYORIJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10862697) is 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is COc1cccc(N2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)c1.
What is the InChIKey of 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is RICXTHKKAYORIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-31-22-10-5-9-21(19-22)29-17-15-28(16-18-29)14-3-2-12-26-13-6-8-20-7-4-11-23(24(20)26)27-25(26)30/h4-5,7,9-11,19H,2-3,6,8,12-18H2,1H3,(H,27,30).
What are the key properties of 2a-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(3-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-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10862697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).