5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one

C15H19BrClNO — CID 114753608

IUPAC5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one
SMILESCCCCCCC(Br)c1cc2c(cc1Cl)NC(=O)C2
InChIInChI=1S/C15H19BrClNO/c1-2-3-4-5-6-12(16)11-7-10-8-15(19)18-14(10)9-13(11)17/h7,9,12H,2-6,8H2,1H3,(H,18,19)
InChIKeyUSLDPQYPBCFEES-UHFFFAOYSA-N
MW344.68 g/mol
LogP5.24
Rot. Bonds6

About 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one

5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one (PubChem CID 114753608) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one
PubChem CID114753608
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one
SMILESCCCCCCC(Br)c1cc2c(cc1Cl)NC(=O)C2
InChIInChI=1S/C15H19BrClNO/c1-2-3-4-5-6-12(16)11-7-10-8-15(19)18-14(10)9-13(11)17/h7,9,12H,2-6,8H2,1H3,(H,18,19)
InChIKeyUSLDPQYPBCFEES-UHFFFAOYSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.68
LogP ≤ 55.24
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 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one (CID 114753608) is 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one is CCCCCCC(Br)c1cc2c(cc1Cl)NC(=O)C2.
What is the InChIKey of 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is USLDPQYPBCFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-2-3-4-5-6-12(16)11-7-10-8-15(19)18-14(10)9-13(11)17/h7,9,12H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one?
5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 344.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoheptyl)-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 114753608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).