2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C16H20BrNO — CID 15542634

IUPAC2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCCBr)CCC3
InChIInChI=1S/C16H20BrNO/c17-11-3-1-2-9-16-10-5-7-12-6-4-8-13(14(12)16)18-15(16)19/h4,6,8H,1-3,5,7,9-11H2,(H,18,19)
InChIKeyOQLTYAOAZWNSAQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.17
Rot. Bonds5

About 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 15542634) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID15542634
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCCBr)CCC3
InChIInChI=1S/C16H20BrNO/c17-11-3-1-2-9-16-10-5-7-12-6-4-8-13(14(12)16)18-15(16)19/h4,6,8H,1-3,5,7,9-11H2,(H,18,19)
InChIKeyOQLTYAOAZWNSAQ-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 15542634) is 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCCBr)CCC3.
What is the InChIKey of 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is OQLTYAOAZWNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-11-3-1-2-9-16-10-5-7-12-6-4-8-13(14(12)16)18-15(16)19/h4,6,8H,1-3,5,7,9-11H2,(H,18,19).
What are the key properties of 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 322.25 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-(5-bromopentyl)-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 15542634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).