1-(5-bromopentyl)-5-methyl-3H-indol-2-one

C14H18BrNO — CID 57128924

IUPAC1-(5-bromopentyl)-5-methyl-3H-indol-2-one
SMILESCc1ccc2c(c1)CC(=O)N2CCCCCBr
InChIInChI=1S/C14H18BrNO/c1-11-5-6-13-12(9-11)10-14(17)16(13)8-4-2-3-7-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyQVTMUJWIUQXHCM-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.45
Rot. Bonds5

About 1-(5-bromopentyl)-5-methyl-3H-indol-2-one

1-(5-bromopentyl)-5-methyl-3H-indol-2-one (PubChem CID 57128924) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(5-bromopentyl)-5-methyl-3H-indol-2-one.

Molecular Properties

Compound Name1-(5-bromopentyl)-5-methyl-3H-indol-2-one
PubChem CID57128924
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-(5-bromopentyl)-5-methyl-3H-indol-2-one
SMILESCc1ccc2c(c1)CC(=O)N2CCCCCBr
InChIInChI=1S/C14H18BrNO/c1-11-5-6-13-12(9-11)10-14(17)16(13)8-4-2-3-7-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyQVTMUJWIUQXHCM-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 1-(5-bromopentyl)-5-methyl-3H-indol-2-one?
The IUPAC name of 1-(5-bromopentyl)-5-methyl-3H-indol-2-one (CID 57128924) is 1-(5-bromopentyl)-5-methyl-3H-indol-2-one.
What is the SMILES notation for 1-(5-bromopentyl)-5-methyl-3H-indol-2-one?
The canonical SMILES for 1-(5-bromopentyl)-5-methyl-3H-indol-2-one is Cc1ccc2c(c1)CC(=O)N2CCCCCBr.
What is the InChIKey of 1-(5-bromopentyl)-5-methyl-3H-indol-2-one?
The InChIKey is QVTMUJWIUQXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11-5-6-13-12(9-11)10-14(17)16(13)8-4-2-3-7-15/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(5-bromopentyl)-5-methyl-3H-indol-2-one?
1-(5-bromopentyl)-5-methyl-3H-indol-2-one has a molecular weight of 296.21 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-5-methyl-3H-indol-2-one is sourced from PubChem (CID 57128924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).