1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one

C21H23BrN2O2 — CID 67760765

IUPAC1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one
SMILESO=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1CCCCCBr
InChIInChI=1S/C13H16BrNO.C8H7NO/c14-8-4-1-5-9-15-12-7-3-2-6-11(12)10-13(15)16;10-8-5-6-3-1-2-4-7(6)9-8/h2-3,6-7H,1,4-5,8-10H2;1-4H,5H2,(H,9,10)
InChIKeyKYQSQWPECOGKJB-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.32
Rot. Bonds5

About 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one

1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one (PubChem CID 67760765) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one.

Molecular Properties

Compound Name1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one
PubChem CID67760765
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one
SMILESO=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1CCCCCBr
InChIInChI=1S/C13H16BrNO.C8H7NO/c14-8-4-1-5-9-15-12-7-3-2-6-11(12)10-13(15)16;10-8-5-6-3-1-2-4-7(6)9-8/h2-3,6-7H,1,4-5,8-10H2;1-4H,5H2,(H,9,10)
InChIKeyKYQSQWPECOGKJB-UHFFFAOYSA-N
XLogP4.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3H-indol-2-one
CID 118709740
1-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-3H-indol-2-one
CID 118709739
1,3-dihydroindol-2-one;ethane
CID 54350510
1-(4-oxopentyl)-3H-indol-2-one
CID 114999184
1-(5-bromopentyl)-5-methyl-3H-indol-2-one
CID 57128924
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
1-(2-hydroxyethyl)-3H-indol-2-one
CID 18624228
1-(2-sulfanylethyl)-3H-indol-2-one
CID 117030099
1-(5-aminohexyl)-3H-indol-2-one
CID 114993593
acetic acid;1,3-dihydroindol-2-one
CID 158067424
6-(9H-acridin-10-yl)hexanoic acid
CID 66643396
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one?
The IUPAC name of 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one (CID 67760765) is 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one.
What is the SMILES notation for 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one?
The canonical SMILES for 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one is O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1CCCCCBr.
What is the InChIKey of 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one?
The InChIKey is KYQSQWPECOGKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO.C8H7NO/c14-8-4-1-5-9-15-12-7-3-2-6-11(12)10-13(15)16;10-8-5-6-3-1-2-4-7(6)9-8/h2-3,6-7H,1,4-5,8-10H2;1-4H,5H2,(H,9,10).
What are the key properties of 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one?
1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one has a molecular weight of 415.33 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one is sourced from PubChem (CID 67760765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).