5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one

C14H16BrNO2 — CID 15111535

IUPAC5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one
SMILESCc1cc(C(=O)C(C)Br)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C14H16BrNO2/c1-7-5-9(12(17)8(2)15)6-10-11(7)16-13(18)14(10,3)4/h5-6,8H,1-4H3,(H,16,18)
InChIKeyZMVLOVMQPVMERV-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.19
Rot. Bonds2

About 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one

5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one (PubChem CID 15111535) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one
PubChem CID15111535
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one
SMILESCc1cc(C(=O)C(C)Br)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C14H16BrNO2/c1-7-5-9(12(17)8(2)15)6-10-11(7)16-13(18)14(10,3)4/h5-6,8H,1-4H3,(H,16,18)
InChIKeyZMVLOVMQPVMERV-UHFFFAOYSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-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

5-(1-hydroxyethyl)-3,3,7-trimethyl-1H-indol-2-one
CID 82172867
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
5-ethyl-7-(1-hydroxyethyl)-3,3-dimethyl-1H-indol-2-one
CID 82172700
5-(1-amino-2-methylpropyl)-3,3,6,7-tetramethyl-1H-indol-2-one
CID 82173152
4-(2-bromopropanoyl)-2-methylbenzaldehyde
CID 130851553
2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130882854
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
CID 86316487
1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one
CID 19876768
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
6-chloro-5-(1-hydroxy-2,2-dimethylpropyl)-3,3,7-trimethyl-1H-indol-2-one
CID 82173877
3,3,7-trimethyl-2-oxo-N-prop-2-enyl-1H-indole-5-sulfonamide
CID 56731610

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one?
The IUPAC name of 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one (CID 15111535) is 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one?
The canonical SMILES for 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one is Cc1cc(C(=O)C(C)Br)cc2c1NC(=O)C2(C)C.
What is the InChIKey of 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one?
The InChIKey is ZMVLOVMQPVMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-7-5-9(12(17)8(2)15)6-10-11(7)16-13(18)14(10,3)4/h5-6,8H,1-4H3,(H,16,18).
What are the key properties of 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one?
5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one has a molecular weight of 310.19 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromopropanoyl)-3,3,7-trimethyl-1H-indol-2-one is sourced from PubChem (CID 15111535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).