(3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one

C17H15BrN2O — CID 13339484

IUPAC(3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one
SMILESCN(C)/C=C1\C(=O)N(c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C17H15BrN2O/c1-19(2)11-15-14-8-3-4-9-16(14)20(17(15)21)13-7-5-6-12(18)10-13/h3-11H,1-2H3/b15-11-
InChIKeyQASQITDVEOOESU-PTNGSMBKSA-N
MW343.22 g/mol
LogP4.03
Rot. Bonds2

About (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one

(3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one (PubChem CID 13339484) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one.

Molecular Properties

Compound Name(3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one
PubChem CID13339484
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name(3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one
SMILESCN(C)/C=C1\C(=O)N(c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C17H15BrN2O/c1-19(2)11-15-14-8-3-4-9-16(14)20(17(15)21)13-7-5-6-12(18)10-13/h3-11H,1-2H3/b15-11-
InChIKeyQASQITDVEOOESU-PTNGSMBKSA-N
XLogP4.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one?
The IUPAC name of (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one (CID 13339484) is (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one.
What is the SMILES notation for (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one?
The canonical SMILES for (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one is CN(C)/C=C1\C(=O)N(c2cccc(Br)c2)c2ccccc21.
What is the InChIKey of (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one?
The InChIKey is QASQITDVEOOESU-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-19(2)11-15-14-8-3-4-9-16(14)20(17(15)21)13-7-5-6-12(18)10-13/h3-11H,1-2H3/b15-11-.
What are the key properties of (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one?
(3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one has a molecular weight of 343.22 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3-bromophenyl)-3-(dimethylaminomethylidene)indol-2-one is sourced from PubChem (CID 13339484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).